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PUBCHEM-ZINC04098299

 MMsINC code: MMs03090921
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C=1C2C(C=C(CC2)C)C(CC=1)C(C)C
InChI:   InChI=1/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.02894  SlogP: 3.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184755  Sterimol/B1: 1.969  Sterimol/B2: 3.39801  Sterimol/B3: 3.78054
  Sterimol/B4: 9.46814  Sterimol/L: 11.5886 
 
 Surface and Volume Properties
  Accessible surface: 449.23  Positive charged surface: 307.036  Negative charged surface: 142.194  Volume: 246
  Hydrophobic surface: 301.081  Hydrophilic surface: 148.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03090922
PUBCHEM-ZINC04098299