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PUBCHEM-ZINC05755212

 MMsINC code: MMs03372064
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)C)Cc1cc(ccc1)C
InChI:   InChI=1/C12H15NO3/c1-8-4-3-5-10(6-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.0696  SlogP: 1.12679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158658  Sterimol/B1: 2.47378  Sterimol/B2: 3.83667  Sterimol/B3: 4.43526
  Sterimol/B4: 5.57826  Sterimol/L: 11.4599 
 
 Surface and Volume Properties
  Accessible surface: 446.75  Positive charged surface: 258.386  Negative charged surface: 188.364  Volume: 217.125
  Hydrophobic surface: 321.156  Hydrophilic surface: 125.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03372065
PUBCHEM-ZINC05755212