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NCID-ZINC02025163

 MMsINC code: MMs02378095
Type: Neutral
Formula: C13H16O2
SMILES:   O=C(C)c1c(C)c(C(=O)C)c(cc1C)C
InChI:   InChI=1/C13H16O2/c1-7-6-8(2)13(11(5)15)9(3)12(7)10(4)14/h6H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.43118  SlogP: 3.01706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116244  Sterimol/B1: 2.45316  Sterimol/B2: 3.13289  Sterimol/B3: 3.29501
  Sterimol/B4: 6.35695  Sterimol/L: 11.1397 
 
 Surface and Volume Properties
  Accessible surface: 417.575  Positive charged surface: 228.888  Negative charged surface: 188.688  Volume: 215
  Hydrophobic surface: 356.887  Hydrophilic surface: 60.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.