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ASINEX-ZINC04169248

 MMsINC code: MMs00314068
Type: Neutral
Formula: C8H12N2O4
SMILES:   O=C1N(CCC)C(=O)NC1CC(O)=O
InChI:   InChI=1/C8H12N2O4/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.194 g/mol  logS: -0.44123  SlogP: -0.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916675  Sterimol/B1: 2.55927  Sterimol/B2: 2.60511  Sterimol/B3: 4.03879
  Sterimol/B4: 4.69564  Sterimol/L: 12.9518 
 
 Surface and Volume Properties
  Accessible surface: 394.389  Positive charged surface: 253.856  Negative charged surface: 140.533  Volume: 176
  Hydrophobic surface: 173.868  Hydrophilic surface: 220.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00314069
ASINEX-ZINC04169248