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PUBCHEM-ZINC05158695

 MMsINC code: MMs03214821
Type: Neutral
Formula: C15H24O2
SMILES:   O(C(=O)C1(CC(=CCC1)CCC=C(C)C)C)C
InChI:   InChI=1/C15H24O2/c1-12(2)7-5-8-13-9-6-10-15(3,11-13)14(16)17-4/h7,9H,5-6,8,10-11H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.07494  SlogP: 4.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874188  Sterimol/B1: 2.29076  Sterimol/B2: 4.06169  Sterimol/B3: 4.27775
  Sterimol/B4: 5.1905  Sterimol/L: 16.3267 
 
 Surface and Volume Properties
  Accessible surface: 512.087  Positive charged surface: 381.283  Negative charged surface: 130.804  Volume: 264.375
  Hydrophobic surface: 446.302  Hydrophilic surface: 65.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.