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PUBCHEM-ZINC05764422

 MMsINC code: MMs03377924
Type: Neutral
Formula: C18H23ClO2
SMILES:   Clc1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C18H23ClO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.833 g/mol  logS: -4.95268  SlogP: 4.26257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919466  Sterimol/B1: 1.969  Sterimol/B2: 4.21183  Sterimol/B3: 4.78065
  Sterimol/B4: 5.134  Sterimol/L: 14.6585 
 
 Surface and Volume Properties
  Accessible surface: 503.864  Positive charged surface: 326.844  Negative charged surface: 177.02  Volume: 292
  Hydrophobic surface: 400.917  Hydrophilic surface: 102.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.