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CHEMBLOCK-ZINC03668286

 MMsINC code: MMs00539858
Type: Ionized
Formula: C23H17N2O4-
SMILES:   o1c(ccc1\C=C(/C(=O)Nc1cc(C)c(cc1)C)\C#N)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C23H18N2O4/c1-14-3-8-19(11-15(14)2)25-22(26)18(13-24)12-20-9-10-21(29-20)16-4-6-17(7-5-16)23(27)28/h3-12H,1-2H3,(H,25,26)(H,27,28)/p-1/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.399 g/mol  logS: -7.57209  SlogP: 3.47262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221281  Sterimol/B1: 2.37994  Sterimol/B2: 2.38444  Sterimol/B3: 4.22115
  Sterimol/B4: 7.04719  Sterimol/L: 21.3342 
 
 Surface and Volume Properties
  Accessible surface: 669.576  Positive charged surface: 327.663  Negative charged surface: 341.913  Volume: 372.125
  Hydrophobic surface: 490.58  Hydrophilic surface: 178.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00539857
CHEMBLOCK-ZINC03668286