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PUBCHEM-ZINC00490158

 MMsINC code: MMs02692283
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CCCC(O)=O
InChI:   InChI=1/C9H12N2O4/c1-6-5-11(4-2-3-7(12)13)9(15)10-8(6)14/h5H,2-4H2,1H3,(H,12,13)(H,10,14,15)

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Potential Energy
Epot(MMFF94)=-18.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.40354  SlogP: 0.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809062  Sterimol/B1: 2.38559  Sterimol/B2: 3.4006  Sterimol/B3: 3.40527
  Sterimol/B4: 6.08023  Sterimol/L: 13.2526 
 
 Surface and Volume Properties
  Accessible surface: 412.995  Positive charged surface: 258.508  Negative charged surface: 154.487  Volume: 189
  Hydrophobic surface: 200.17  Hydrophilic surface: 212.825
 
 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


MMs02692284
PUBCHEM-ZINC00490158