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IBS-ZINC04837034

 MMsINC code: MMs01900137
Type: Ionized
Formula: C20H16ClN2O3-
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3ccc(cc3)CC)\C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C20H17ClN2O3/c1-3-13-4-6-14(7-5-13)10-16-12(2)22-23(19(16)24)15-8-9-18(21)17(11-15)20(25)26/h4-11H,3H2,1-2H3,(H,25,26)/p-1/b16-10-

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Potential Energy
Epot(MMFF94)=87.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.812 g/mol  logS: -6.41181  SlogP: 3.07197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345937  Sterimol/B1: 3.11559  Sterimol/B2: 3.92842  Sterimol/B3: 4.64348
  Sterimol/B4: 6.79857  Sterimol/L: 18.9464 
 
 Surface and Volume Properties
  Accessible surface: 627.946  Positive charged surface: 321.351  Negative charged surface: 306.596  Volume: 338.625
  Hydrophobic surface: 480.75  Hydrophilic surface: 147.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01900136
IBS-ZINC04837034