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PUBCHEM-ZINC00404246

 MMsINC code: MMs02676659
Type: Neutral
Formula: C10H11ClO
SMILES:   Clc1ccc(cc1)C(O)CC=C
InChI:   InChI=1/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.65 g/mol  logS: -2.58179  SlogP: 3.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807762  Sterimol/B1: 2.24497  Sterimol/B2: 3.0346  Sterimol/B3: 3.70274
  Sterimol/B4: 4.31247  Sterimol/L: 13.4872 
 
 Surface and Volume Properties
  Accessible surface: 384.546  Positive charged surface: 180.523  Negative charged surface: 204.022  Volume: 179.125
  Hydrophobic surface: 297.263  Hydrophilic surface: 87.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.