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PUBCHEM-ZINC05158685

 MMsINC code: MMs03214815
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2012 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: 0.0891903  Sterimol/B1: 2.28004  Sterimol/B2: 4.18086  Sterimol/B3: 4.41415
  Sterimol/B4: 4.71605  Sterimol/L: 16.1967 
 
 Surface and Volume Properties
  Accessible surface: 508.381  Positive charged surface: 376.915  Negative charged surface: 131.466  Volume: 261.25
  Hydrophobic surface: 444.154  Hydrophilic surface: 64.227
 
 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.