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NCID-ZINC01736146

 MMsINC code: MMs02357801
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1NC(=O)N(C=C1)CCCCC(O)=O
InChI:   InChI=1/C9H12N2O4/c12-7-4-6-11(9(15)10-7)5-2-1-3-8(13)14/h4,6H,1-3,5H2,(H,13,14)(H,10,12,15)

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Potential Energy
Epot(MMFF94)=-18.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -0.58836  SlogP: 0.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067002  Sterimol/B1: 2.41935  Sterimol/B2: 2.52187  Sterimol/B3: 3.40858
  Sterimol/B4: 5.1571  Sterimol/L: 14.8343 
 
 Surface and Volume Properties
  Accessible surface: 413.735  Positive charged surface: 256.569  Negative charged surface: 157.166  Volume: 189.25
  Hydrophobic surface: 196.439  Hydrophilic surface: 217.296
 
 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


MMs02357802
NCID-ZINC01736146