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AURORAFEINCHEMIE-ZINC06732019

 MMsINC code: MMs00480028
Type: Neutral
Formula: C14H22N2O4
SMILES:   O=C1NC(C)=C(C(OCC)=O)C(N1C(=O)CCCC)C
InChI:   InChI=1/C14H22N2O4/c1-5-7-8-11(17)16-10(4)12(13(18)20-6-2)9(3)15-14(16)19/h10H,5-8H2,1-4H3,(H,15,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.34 g/mol  logS: -2.92497  SlogP: 1.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331518  Sterimol/B1: 2.68666  Sterimol/B2: 3.664  Sterimol/B3: 3.66682
  Sterimol/B4: 6.78203  Sterimol/L: 16.5318 
 
 Surface and Volume Properties
  Accessible surface: 537.055  Positive charged surface: 383.736  Negative charged surface: 153.319  Volume: 273.5
  Hydrophobic surface: 373.628  Hydrophilic surface: 163.427
 
 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.