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PUBCHEM-ZINC06002895

 MMsINC code: MMs03484664
Type: Neutral
Formula: C16H20O2
SMILES:   OC(=O)C(CC)C=1c2c(CCC=1)c(ccc2C)C
InChI:   InChI=1/C16H20O2/c1-4-12(16(17)18)14-7-5-6-13-10(2)8-9-11(3)15(13)14/h7-9,12H,4-6H2,1-3H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.334 g/mol  logS: -4.10913  SlogP: 3.74381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112554  Sterimol/B1: 2.48155  Sterimol/B2: 3.7382  Sterimol/B3: 4.39689
  Sterimol/B4: 6.29007  Sterimol/L: 12.5092 
 
 Surface and Volume Properties
  Accessible surface: 452.971  Positive charged surface: 293.242  Negative charged surface: 159.729  Volume: 251.125
  Hydrophobic surface: 349.321  Hydrophilic surface: 103.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03484665
PUBCHEM-ZINC06002895