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PUBCHEM-ZINC05766558

 MMsINC code: MMs03379652
Type: Neutral
Formula: C15H24O2
SMILES:   OCC1C2C(C=O)=C(C)C1(CCC2C(C)C)C
InChI:   InChI=1/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.75987  SlogP: 2.8124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.36019  Sterimol/B1: 2.46461  Sterimol/B2: 3.20891  Sterimol/B3: 5.61067
  Sterimol/B4: 7.14775  Sterimol/L: 11.1311 
 
 Surface and Volume Properties
  Accessible surface: 445.141  Positive charged surface: 325.149  Negative charged surface: 119.992  Volume: 254.25
  Hydrophobic surface: 300.458  Hydrophilic surface: 144.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.