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CHEMDIV-ZINC00266413

MMsINC code: MMs00848310

Type: Neutral
Formula: C14H13ClO
SMILES:   Clc1cc(C(C)c2ccccc2)c(O)cc1
InChI:   InChI=1/C14H13ClO/c1-10(11-5-3-2-4-6-11)13-9-12(15)7-8-14(13)16/h2-10,16H,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.71 g/mol  logS: -4.07537  SlogP: 4.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270164  Sterimol/B1: 1.969  Sterimol/B2: 3.6707  Sterimol/B3: 5.60258
  Sterimol/B4: 5.97532  Sterimol/L: 11.7031 
 
 Surface and Volume Properties
  Accessible surface: 442.59  Positive charged surface: 220.897  Negative charged surface: 221.693  Volume: 224.5
  Hydrophobic surface: 383.292  Hydrophilic surface: 59.298
 
 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.