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PUBCHEM-ZINC02006918

 MMsINC code: MMs02846846
Type: Neutral
Formula: C10H9ClO
SMILES:   Cl\C(=C\C=O)\c1ccc(cc1)C
InChI:   InChI=1/C10H9ClO/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-7H,1H3/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.634 g/mol  logS: -3.20156  SlogP: 2.77362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00926495  Sterimol/B1: 2.10263  Sterimol/B2: 2.51218  Sterimol/B3: 3.34531
  Sterimol/B4: 4.52615  Sterimol/L: 12.4046 
 
 Surface and Volume Properties
  Accessible surface: 374.027  Positive charged surface: 173.628  Negative charged surface: 200.399  Volume: 170.75
  Hydrophobic surface: 306.075  Hydrophilic surface: 67.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.