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NCID-ZINC01692831

 MMsINC code: MMs02324434
Type: Neutral
Formula: C13H16O3
SMILES:   OC(=O)CCC(C(=O)c1ccccc1)(C)C
InChI:   InChI=1/C13H16O3/c1-13(2,9-8-11(14)15)12(16)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7609 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: 0.0716328  Sterimol/B1: 2.39463  Sterimol/B2: 2.83864  Sterimol/B3: 4.84485
  Sterimol/B4: 4.95773  Sterimol/L: 14.7435 
 
 Surface and Volume Properties
  Accessible surface: 434.268  Positive charged surface: 246.875  Negative charged surface: 187.393  Volume: 218.875
  Hydrophobic surface: 276.038  Hydrophilic surface: 158.23
 
 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


MMs02324435
NCID-ZINC01692831