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PUBCHEM-ZINC04098267

 MMsINC code: MMs03090895
Type: Neutral
Formula: C14H20O2
SMILES:   OC1C(C2CC(CCC2=CC1=O)C(C)=C)C
InChI:   InChI=1/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -3.44173  SlogP: 2.4849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147831  Sterimol/B1: 2.02499  Sterimol/B2: 2.97661  Sterimol/B3: 3.84702
  Sterimol/B4: 6.97145  Sterimol/L: 12.78 
 
 Surface and Volume Properties
  Accessible surface: 438.921  Positive charged surface: 287.278  Negative charged surface: 151.643  Volume: 235.75
  Hydrophobic surface: 299.11  Hydrophilic surface: 139.811
 
 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.