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MDPI-ZINC03844355

 MMsINC code: MMs02177610
Type: Neutral
Formula: C9H12N2O4
SMILES:   O=C1N(C)C(=O)N(C=C1CCC(O)=O)C
InChI:   InChI=1/C9H12N2O4/c1-10-5-6(3-4-7(12)13)8(14)11(2)9(10)15/h5H,3-4H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=-10.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: 0.02966  SlogP: 0.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707898  Sterimol/B1: 2.26042  Sterimol/B2: 2.70101  Sterimol/B3: 3.14726
  Sterimol/B4: 7.09637  Sterimol/L: 12.4916 
 
 Surface and Volume Properties
  Accessible surface: 407.361  Positive charged surface: 289.631  Negative charged surface: 117.73  Volume: 188.375
  Hydrophobic surface: 242.148  Hydrophilic surface: 165.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02177611
MDPI-ZINC03844355