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NCID-ZINC01717829

 MMsINC code: MMs02343256
Type: Neutral
Formula: C9H9ClO
SMILES:   ClC1Cc2c(cccc2)C1O
InChI:   InChI=1/C9H9ClO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.623 g/mol  logS: -2.10505  SlogP: 2.39887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13907  Sterimol/B1: 2.90828  Sterimol/B2: 3.31794  Sterimol/B3: 4.14259
  Sterimol/B4: 4.50467  Sterimol/L: 9.61947 
 
 Surface and Volume Properties
  Accessible surface: 348.635  Positive charged surface: 179.169  Negative charged surface: 169.466  Volume: 155.75
  Hydrophobic surface: 234.034  Hydrophilic surface: 114.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.