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NCID-ZINC01661501

 MMsINC code: MMs02298592
Type: Neutral
Formula: C15H23ClO
SMILES:   Clc1c(C)c(cc(C(C)(C)C)c1O)C(C)(C)C
InChI:   InChI=1/C15H23ClO/c1-9-10(14(2,3)4)8-11(15(5,6)7)13(17)12(9)16/h8,17H,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.801 g/mol  logS: -5.6434  SlogP: 4.94902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14254  Sterimol/B1: 3.59385  Sterimol/B2: 3.70409  Sterimol/B3: 3.91517
  Sterimol/B4: 6.45279  Sterimol/L: 11.5457 
 
 Surface and Volume Properties
  Accessible surface: 461.015  Positive charged surface: 276.99  Negative charged surface: 184.025  Volume: 266
  Hydrophobic surface: 337.689  Hydrophilic surface: 123.326
 
 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.