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SIAL-ZINC04541968

 MMsINC code: MMs03919992
Type: Neutral
Formula: C10H6ClNO3
SMILES:   Clc1c(cccc1O)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C10H6ClNO3/c11-9-6(2-1-3-8(9)13)4-7(5-12)10(14)15/h1-4,13H,(H,14,15)/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.615 g/mol  logS: -2.6194  SlogP: 2.03718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262918  Sterimol/B1: 2.17265  Sterimol/B2: 2.65511  Sterimol/B3: 3.4004
  Sterimol/B4: 6.42568  Sterimol/L: 12.2263 
 
 Surface and Volume Properties
  Accessible surface: 394.766  Positive charged surface: 179.265  Negative charged surface: 215.501  Volume: 184.75
  Hydrophobic surface: 192.399  Hydrophilic surface: 202.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03919993
SIAL-ZINC04541968