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ASINEX-ZINC04122283

 MMsINC code: MMs00305316
Type: Neutral
Formula: C9H16N2O4
SMILES:   O1CCCC1CNC(=O)C(=O)NCCO
InChI:   InChI=1/C9H16N2O4/c12-4-3-10-8(13)9(14)11-6-7-2-1-5-15-7/h7,12H,1-6H2,(H,10,13)(H,11,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=44.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: -0.42816  SlogP: -1.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283263  Sterimol/B1: 2.53603  Sterimol/B2: 3.23934  Sterimol/B3: 3.29246
  Sterimol/B4: 3.44  Sterimol/L: 15.5268 
 
 Surface and Volume Properties
  Accessible surface: 456.343  Positive charged surface: 357.417  Negative charged surface: 98.9253  Volume: 203.25
  Hydrophobic surface: 291.511  Hydrophilic surface: 164.832
 
 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: no related molecules available.