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ASINEX-ZINC04124918

 MMsINC code: MMs00305808
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NC2C(NC1CC(OC)=O)CCCC2
InChI:   InChI=1/C11H18N2O3/c1-16-10(14)6-9-11(15)13-8-5-3-2-4-7(8)12-9/h7-9,12H,2-6H2,1H3,(H,13,15)/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=59.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.9249  SlogP: -0.0513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.099892  Sterimol/B1: 3.02836  Sterimol/B2: 3.17556  Sterimol/B3: 3.49713
  Sterimol/B4: 4.89578  Sterimol/L: 14.0275 
 
 Surface and Volume Properties
  Accessible surface: 430.048  Positive charged surface: 336.031  Negative charged surface: 94.0171  Volume: 214.625
  Hydrophobic surface: 320.412  Hydrophilic surface: 109.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.