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NCID-ZINC01690105

 MMsINC code: MMs02322450
Type: Neutral
Formula: C9H11ClO
SMILES:   Clc1c(cc(O)cc1C)CC
InChI:   InChI=1/C9H11ClO/c1-3-7-5-8(11)4-6(2)9(7)10/h4-5,11H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.639 g/mol  logS: -2.59338  SlogP: 2.91639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973551  Sterimol/B1: 2.08764  Sterimol/B2: 3.43734  Sterimol/B3: 4.10191
  Sterimol/B4: 5.35528  Sterimol/L: 10.4095 
 
 Surface and Volume Properties
  Accessible surface: 351.742  Positive charged surface: 201.437  Negative charged surface: 150.305  Volume: 165.125
  Hydrophobic surface: 277.754  Hydrophilic surface: 73.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.