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PUBCHEM-ZINC06037629

 MMsINC code: MMs03507684
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C(=C)C1CCC(C2C(=C1)C(CC2)C)C
InChI:   InChI=1/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h8-10,12-13H,3-7H2,1-2H3,(H,16,17)/t9-,10+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.53361  SlogP: 3.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216616  Sterimol/B1: 2.36324  Sterimol/B2: 2.542  Sterimol/B3: 4.3128
  Sterimol/B4: 6.82445  Sterimol/L: 12.4079 
 
 Surface and Volume Properties
  Accessible surface: 433.661  Positive charged surface: 303.793  Negative charged surface: 129.868  Volume: 244.75
  Hydrophobic surface: 287.968  Hydrophilic surface: 145.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03507685
PUBCHEM-ZINC06037629