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PUBCHEM-ZINC06030329

 MMsINC code: MMs03502817
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)C(C)c1ccc(cc1)CC=C(C)C
InChI:   InChI=1/C14H18O2/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14(15)16/h4,6-9,11H,5H2,1-3H3,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.74993  SlogP: 3.38337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115047  Sterimol/B1: 2.13857  Sterimol/B2: 3.49827  Sterimol/B3: 4.1492
  Sterimol/B4: 5.24557  Sterimol/L: 14.6552 
 
 Surface and Volume Properties
  Accessible surface: 467.829  Positive charged surface: 301.053  Negative charged surface: 166.776  Volume: 234.5
  Hydrophobic surface: 349.98  Hydrophilic surface: 117.849
 
 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


MMs03502818
PUBCHEM-ZINC06030329