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PUBCHEM-ZINC05469773

MMsINC code: MMs03278895

Type: Neutral
Formula: C17H28O2
SMILES:   OC(C(C(O)(CCC)C)c1ccccc1)(CCC)C
InChI:   InChI=1/C17H28O2/c1-5-12-16(3,18)15(17(4,19)13-6-2)14-10-8-7-9-11-14/h7-11,15,18-19H,5-6,12-13H2,1-4H3/t15-,16+,17-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=151.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -3.63221  SlogP: 3.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27523  Sterimol/B1: 3.1692  Sterimol/B2: 3.58027  Sterimol/B3: 4.47825
  Sterimol/B4: 7.734  Sterimol/L: 12.981 
 
 Surface and Volume Properties
  Accessible surface: 506.486  Positive charged surface: 340.074  Negative charged surface: 166.412  Volume: 291.75
  Hydrophobic surface: 396.128  Hydrophilic surface: 110.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.