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ENAMINE-ZINC01673971

 MMsINC code: MMs01243284
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -3.37386  SlogP: 2.58327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739673  Sterimol/B1: 3.08849  Sterimol/B2: 3.26056  Sterimol/B3: 3.27335
  Sterimol/B4: 4.17725  Sterimol/L: 12.9319 
 
 Surface and Volume Properties
  Accessible surface: 388.879  Positive charged surface: 244.346  Negative charged surface: 144.533  Volume: 187.625
  Hydrophobic surface: 252.979  Hydrophilic surface: 135.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01243285
ENAMINE-ZINC01673971