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ALFAAESAR-ZINC00404321

 MMsINC code: MMs00021031
Type: Neutral
Formula: C8H9ClO
SMILES:   Clc1cc(C)c(cc1O)C
InChI:   InChI=1/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.612 g/mol  logS: -2.70506  SlogP: 2.66244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486192  Sterimol/B1: 2.10445  Sterimol/B2: 2.41854  Sterimol/B3: 2.50311
  Sterimol/B4: 5.76654  Sterimol/L: 9.30011 
 
 Surface and Volume Properties
  Accessible surface: 335.576  Positive charged surface: 168.357  Negative charged surface: 167.219  Volume: 148
  Hydrophobic surface: 289.746  Hydrophilic surface: 45.83
 
 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.