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NCID-ZINC01631499

 MMsINC code: MMs02276438
Type: Neutral
Formula: C13H16N2O4
SMILES:   O=C1NC(=O)N(C=C1C)C1CCC(=CC1)C(OC)=O
InChI:   InChI=1/C13H16N2O4/c1-8-7-15(13(18)14-11(8)16)10-5-3-9(4-6-10)12(17)19-2/h3,7,10H,4-6H2,1-2H3,(H,14,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -1.36204  SlogP: 1.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737127  Sterimol/B1: 2.17651  Sterimol/B2: 3.42752  Sterimol/B3: 3.70059
  Sterimol/B4: 5.53688  Sterimol/L: 15.5493 
 
 Surface and Volume Properties
  Accessible surface: 478.417  Positive charged surface: 330.525  Negative charged surface: 147.892  Volume: 241.875
  Hydrophobic surface: 326.088  Hydrophilic surface: 152.329
 
 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.