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ANALYTICONDISCOVERY-ZINC04221806
MMsINC code: MMs00030183
Type:
Neutral
Formula:
C
2
1
H
2
7
N
3
O
9
SMILES:
O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)COCC(O)=O)C=1)C(=
O)N
InChI:
InChI=1/C21H27N3O9/c1-32-13-4-2-11(3-5-13)6-15(20(22)30)24-21(31)12-7-14(19(29)16(25)8-12)23-17(26)9-33-10-18(27)28/h2-5,7,14-16,19,25,29H,6,8-10H2,1H3,(H2,22,30)(H,23,26)(H,24,31)(H,27,28)/t14-,15+,16-,19-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=116.344 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 465.459 g/mol
logS: -2.37356
SlogP: -2.15433
Reactive groups: 0
Topological Properties
Globularity: 0.101944
Sterimol/B1: 2.24015
Sterimol/B2: 3.7461
Sterimol/B3: 7.61163
Sterimol/B4: 8.79119
Sterimol/L: 21.0759
Surface and Volume Properties
Accessible surface: 768.054
Positive charged surface: 515.031
Negative charged surface: 253.023
Volume: 413.375
Hydrophobic surface: 388.96
Hydrophilic surface: 379.094
Pharmacophoric Properties
Hydrogen bond donors: 7
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs00030184
ANALYTICONDISCOVERY-ZINC04221806