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ASINEX-ZINC04206113

 MMsINC code: MMs00317694
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1N(CCCC(O)=O)C(=O)NC1(C)C
InChI:   InChI=1/C9H14N2O4/c1-9(2)7(14)11(8(15)10-9)5-3-4-6(12)13/h3-5H2,1-2H3,(H,10,15)(H,12,13)

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Potential Energy
Epot(MMFF94)=-6.90867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -0.76844  SlogP: 0.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102506  Sterimol/B1: 2.93267  Sterimol/B2: 3.01839  Sterimol/B3: 4.13489
  Sterimol/B4: 4.55323  Sterimol/L: 13.6121 
 
 Surface and Volume Properties
  Accessible surface: 421.702  Positive charged surface: 269.475  Negative charged surface: 152.227  Volume: 194.25
  Hydrophobic surface: 189.777  Hydrophilic surface: 231.925
 
 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


MMs00317695
ASINEX-ZINC04206113