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NCID-ZINC01711967

MMsINC code: MMs02338836

Type: Neutral
Formula: C15H15ClO
SMILES:   Clc1ccc(cc1)CCC(O)c1ccccc1
InChI:   InChI=1/C15H15ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-7,9-10,15,17H,8,11H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.737 g/mol  logS: -3.92133  SlogP: 4.10167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113741  Sterimol/B1: 2.84447  Sterimol/B2: 3.54057  Sterimol/B3: 3.85167
  Sterimol/B4: 4.91595  Sterimol/L: 15.3043 
 
 Surface and Volume Properties
  Accessible surface: 486.308  Positive charged surface: 235.711  Negative charged surface: 250.597  Volume: 245
  Hydrophobic surface: 449.501  Hydrophilic surface: 36.807
 
 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.