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NCID-ZINC01697200

 MMsINC code: MMs02327816
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)N(CCC)C(=C1)CC(O)=O
InChI:   InChI=1/C9H12N2O4/c1-2-3-11-6(5-8(13)14)4-7(12)10-9(11)15/h4H,2-3,5H2,1H3,(H,13,14)(H,10,12,15)

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Potential Energy
Epot(MMFF94)=0.00689773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.0126  SlogP: 0.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137685  Sterimol/B1: 3.09527  Sterimol/B2: 3.17995  Sterimol/B3: 3.42286
  Sterimol/B4: 6.14227  Sterimol/L: 11.3352 
 
 Surface and Volume Properties
  Accessible surface: 384.026  Positive charged surface: 238.851  Negative charged surface: 145.175  Volume: 187
  Hydrophobic surface: 163.596  Hydrophilic surface: 220.43
 
 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


MMs02327817
NCID-ZINC01697200