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CHEMBLOCK-ZINC00545532

 MMsINC code: MMs00505350
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1NCCN(C(=O)C)C1CC(OC)=O
InChI:   InChI=1/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -0.27598  SlogP: -1.1036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.31622  Sterimol/B1: 2.33695  Sterimol/B2: 3.51255  Sterimol/B3: 3.75258
  Sterimol/B4: 7.5318  Sterimol/L: 10.8428 
 
 Surface and Volume Properties
  Accessible surface: 394.462  Positive charged surface: 302.983  Negative charged surface: 91.479  Volume: 192.375
  Hydrophobic surface: 290.559  Hydrophilic surface: 103.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.