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CHEMBRIDGE-ZINC01786733
MMsINC code: MMs00697497
Type:
Neutral
Formula:
C
2
7
H
2
4
N
6
O
8
SMILES:
O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)C(N1C(=O)c2c(cccc
2)C1=O)Cc1ccccc1
InChI:
InChI=1/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38)/t16-,17+,19-,20+,26-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=162.703 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 560.523 g/mol
logS: -5.12054
SlogP: -0.65533
Reactive groups: 0
Topological Properties
Globularity: 0.0794095
Sterimol/B1: 2.61157
Sterimol/B2: 5.75085
Sterimol/B3: 5.81749
Sterimol/B4: 8.68731
Sterimol/L: 19.9449
Surface and Volume Properties
Accessible surface: 799.55
Positive charged surface: 487.76
Negative charged surface: 311.79
Volume: 478.75
Hydrophobic surface: 482.405
Hydrophilic surface: 317.145
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.