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NCID-ZINC01565131

 MMsINC code: MMs02226731
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C(N)CCCCNC(=O)C=C
InChI:   InChI=1/C9H16N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -0.55185  SlogP: -0.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352261  Sterimol/B1: 2.82097  Sterimol/B2: 2.82476  Sterimol/B3: 3.28196
  Sterimol/B4: 3.5978  Sterimol/L: 15.8698 
 
 Surface and Volume Properties
  Accessible surface: 446.799  Positive charged surface: 296.21  Negative charged surface: 150.588  Volume: 200
  Hydrophobic surface: 211.204  Hydrophilic surface: 235.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.