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NCID-ZINC01624674

 MMsINC code: MMs02271651
Type: Neutral
Formula: C14H20N2O5
SMILES:   O=C1NC(=O)N(C=C1C)C1C(C)(C)C(C(OC)=O)C1CO
InChI:   InChI=1/C14H20N2O5/c1-7-5-16(13(20)15-11(7)18)10-8(6-17)9(12(19)21-4)14(10,2)3/h5,8-10,17H,6H2,1-4H3,(H,15,18,20)/t8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=193.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -1.1166  SlogP: 0.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.496508  Sterimol/B1: 3.66353  Sterimol/B2: 4.91329  Sterimol/B3: 5.72647
  Sterimol/B4: 6.08119  Sterimol/L: 11.0544 
 
 Surface and Volume Properties
  Accessible surface: 465.464  Positive charged surface: 290.637  Negative charged surface: 133.931  Volume: 263.625
  Hydrophobic surface: 267.637  Hydrophilic surface: 197.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.