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PUBCHEM-ZINC01760203

 MMsINC code: MMs02820138
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1N(CCCC)C(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C9H12N2O4/c1-2-3-4-11-7(12)5-6(8(13)14)10-9(11)15/h5H,2-4H2,1H3,(H,10,15)(H,13,14)

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Potential Energy
Epot(MMFF94)=-18.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.6459  SlogP: 0.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708608  Sterimol/B1: 2.15796  Sterimol/B2: 3.58723  Sterimol/B3: 4.22301
  Sterimol/B4: 4.31796  Sterimol/L: 14.1429 
 
 Surface and Volume Properties
  Accessible surface: 407.24  Positive charged surface: 256.451  Negative charged surface: 150.79  Volume: 190.375
  Hydrophobic surface: 191.146  Hydrophilic surface: 216.094
 
 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


MMs02820139
PUBCHEM-ZINC01760203