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PUBCHEM-ZINC00104017

 MMsINC code: MMs02632934
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C10H12N2O3/c1-7-4-5-11-8(6-7)12-9(13)2-3-10(14)15/h4-6H,2-3H2,1H3,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=15.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.87369  SlogP: 1.19332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133042  Sterimol/B1: 2.43367  Sterimol/B2: 2.50512  Sterimol/B3: 2.52627
  Sterimol/B4: 5.4502  Sterimol/L: 15.3827 
 
 Surface and Volume Properties
  Accessible surface: 429.12  Positive charged surface: 290.584  Negative charged surface: 138.535  Volume: 193.375
  Hydrophobic surface: 269.79  Hydrophilic surface: 159.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02632935
PUBCHEM-ZINC00104017