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APOLLO-ZINC03246533

 MMsINC code: MMs00056051
Type: Neutral
Formula: C10H6ClNO2
SMILES:   Clc1ccc(cc1)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.616 g/mol  logS: -2.98135  SlogP: 2.33158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229363  Sterimol/B1: 2.097  Sterimol/B2: 3.34678  Sterimol/B3: 3.43557
  Sterimol/B4: 4.77782  Sterimol/L: 13.3704 
 
 Surface and Volume Properties
  Accessible surface: 384.699  Positive charged surface: 158.758  Negative charged surface: 225.941  Volume: 180.25
  Hydrophobic surface: 229.301  Hydrophilic surface: 155.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00056052
APOLLO-ZINC03246533