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PUBCHEM-ZINC05766780

 MMsINC code: MMs03379784
Type: Neutral
Formula: C15H24O3
SMILES:   OC1CC(C(O)(CCC=C(C)C)C)C(=O)C=C1C
InChI:   InChI=1/C15H24O3/c1-10(2)6-5-7-15(4,18)12-9-13(16)11(3)8-14(12)17/h6,8,12-13,16,18H,5,7,9H2,1-4H3/t12-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -2.3415  SlogP: 2.38  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760635  Sterimol/B1: 3.18485  Sterimol/B2: 3.37942  Sterimol/B3: 3.81132
  Sterimol/B4: 4.9687  Sterimol/L: 15.5231 
 
 Surface and Volume Properties
  Accessible surface: 501.969  Positive charged surface: 329.895  Negative charged surface: 172.074  Volume: 267.125
  Hydrophobic surface: 371.862  Hydrophilic surface: 130.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.