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PUBCHEM-ZINC04350256

 MMsINC code: MMs03115901
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)(CC)C
InChI:   InChI=1/C12H15NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.38304  SlogP: 1.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103028  Sterimol/B1: 3.23761  Sterimol/B2: 3.72872  Sterimol/B3: 4.19351
  Sterimol/B4: 4.47171  Sterimol/L: 13.4547 
 
 Surface and Volume Properties
  Accessible surface: 430.95  Positive charged surface: 247.006  Negative charged surface: 183.944  Volume: 215.375
  Hydrophobic surface: 302.472  Hydrophilic surface: 128.478
 
 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


MMs03115902
PUBCHEM-ZINC04350256