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NCID-ZINC01729795

 MMsINC code: MMs02352933
Type: Neutral
Formula: C9H14N2O3
SMILES:   O=C1N(CC(O)=O)C2(NC1)CCCC2
InChI:   InChI=1/C9H14N2O3/c12-7-5-10-9(3-1-2-4-9)11(7)6-8(13)14/h10H,1-6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=35.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.222 g/mol  logS: -0.58062  SlogP: -0.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356924  Sterimol/B1: 2.54495  Sterimol/B2: 3.00176  Sterimol/B3: 4.02916
  Sterimol/B4: 6.51112  Sterimol/L: 9.91272 
 
 Surface and Volume Properties
  Accessible surface: 360.035  Positive charged surface: 249.344  Negative charged surface: 110.691  Volume: 182.25
  Hydrophobic surface: 212.031  Hydrophilic surface: 148.004
 
 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


MMs02352934
NCID-ZINC01729795