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NCID-ZINC05706737
MMsINC code: MMs02487465
Type:
Neutral
Formula:
C
2
6
H
2
6
N
2
O
6
SMILES:
Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:
InChI=1/C26H26N2O6/c29-21-13-11-19(12-14-21)15-22(28-26(33)34-17-20-9-5-2-6-10-20)24(30)27-23(25(31)32)16-18-7-3-1-4-8-18/h1-14,22-23,29H,15-17H2,(H,27,30)(H,28,33)(H,31,32)/t22-,23-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=97.9774 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 462.502 g/mol
logS: -5.07303
SlogP: 3.30814
Reactive groups: 0
Topological Properties
Globularity: 0.15654
Sterimol/B1: 2.49739
Sterimol/B2: 4.39378
Sterimol/B3: 8.56135
Sterimol/B4: 9.19058
Sterimol/L: 17.5063
Surface and Volume Properties
Accessible surface: 760.961
Positive charged surface: 438.392
Negative charged surface: 322.569
Volume: 436.75
Hydrophobic surface: 556.071
Hydrophilic surface: 204.89
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02487466
NCID-ZINC05706737