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NCID-ZINC05064398

 MMsINC code: MMs02435780
Type: Neutral
Formula: C13H16O3
SMILES:   OC(=O)C(CCC(=O)c1ccccc1)(C)C
InChI:   InChI=1/C13H16O3/c1-13(2,12(15)16)9-8-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.05478  SlogP: 2.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621694  Sterimol/B1: 2.37446  Sterimol/B2: 3.07264  Sterimol/B3: 4.87317
  Sterimol/B4: 4.87477  Sterimol/L: 14.6571 
 
 Surface and Volume Properties
  Accessible surface: 443.594  Positive charged surface: 256.567  Negative charged surface: 187.026  Volume: 223.125
  Hydrophobic surface: 296.158  Hydrophilic surface: 147.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02435781
NCID-ZINC05064398