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PUBCHEM-ZINC05394454

 MMsINC code: MMs03256867
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCC(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C10H12N2O3/c1-7-2-3-8(11-6-7)12-9(13)4-5-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=16.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.56024  SlogP: 1.19332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012824  Sterimol/B1: 2.31244  Sterimol/B2: 2.50047  Sterimol/B3: 2.90356
  Sterimol/B4: 4.86408  Sterimol/L: 15.4261 
 
 Surface and Volume Properties
  Accessible surface: 435.256  Positive charged surface: 290.27  Negative charged surface: 144.986  Volume: 194.25
  Hydrophobic surface: 275.074  Hydrophilic surface: 160.182
 
 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


MMs03256868
PUBCHEM-ZINC05394454