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PUBCHEM-ZINC05674471

 MMsINC code: MMs03343389
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CN(C(=O)C)c1ccccc1CC
InChI:   InChI=1/C12H15NO3/c1-3-10-6-4-5-7-11(10)13(9(2)14)8-12(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.15987  SlogP: 1.68647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412364  Sterimol/B1: 2.40042  Sterimol/B2: 3.29999  Sterimol/B3: 5.1398
  Sterimol/B4: 7.22181  Sterimol/L: 10.786 
 
 Surface and Volume Properties
  Accessible surface: 414.92  Positive charged surface: 244.407  Negative charged surface: 170.513  Volume: 217.625
  Hydrophobic surface: 275.352  Hydrophilic surface: 139.568
 
 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


MMs03343390
PUBCHEM-ZINC05674471