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PUBCHEM-ZINC06112621

 MMsINC code: MMs03544571
Type: Ionized
Formula: C22H17N2O6-
SMILES:   O1C2=CC(=O)C=CC2=C(C=C1O)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[
O-]
InChI:   InChI=1/C22H18N2O6/c25-14-5-6-16-12(9-21(27)30-19(16)10-14)8-20(26)24-18(22(28)29)7-13-11-23-17-4-2-1-3-15(13)17/h1-6,9-11,18,23,27H,7-8H2,(H,24,26)(H,28,29)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.386 g/mol  logS: -4.82874  SlogP: 1.08417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139482  Sterimol/B1: 2.55387  Sterimol/B2: 4.33458  Sterimol/B3: 6.63448
  Sterimol/B4: 8.19963  Sterimol/L: 14.8887 
 
 Surface and Volume Properties
  Accessible surface: 622.945  Positive charged surface: 329.699  Negative charged surface: 284.727  Volume: 362.25
  Hydrophobic surface: 379.461  Hydrophilic surface: 243.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03544570
PUBCHEM-ZINC06112621