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MAYBRIDGE-ZINC00159915

 MMsINC code: MMs02143908
Type: Neutral
Formula: C9H8ClNO
SMILES:   Cl\C(=C/c1ccccc1)\C=N\O
InChI:   InChI=1/C9H8ClNO/c10-9(7-11-12)6-8-4-2-1-3-5-8/h1-7,12H/b9-6-,11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.622 g/mol  logS: -2.54286  SlogP: 2.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157512  Sterimol/B1: 2.46738  Sterimol/B2: 2.92909  Sterimol/B3: 3.45176
  Sterimol/B4: 4.27903  Sterimol/L: 13.1953 
 
 Surface and Volume Properties
  Accessible surface: 373.925  Positive charged surface: 190.689  Negative charged surface: 183.236  Volume: 168.125
  Hydrophobic surface: 276.471  Hydrophilic surface: 97.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.