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ASINEX-ZINC05000618

 MMsINC code: MMs00429730
Type: Neutral
Formula: C13H16N2O4
SMILES:   O(C(=O)Cn1c2c(n(cc2)C)cc1C(OC)=O)CC
InChI:   InChI=1/C13H16N2O4/c1-4-19-12(16)8-15-9-5-6-14(2)10(9)7-11(15)13(17)18-3/h5-7H,4,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=32.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -1.14485  SlogP: 1.9551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661487  Sterimol/B1: 2.40977  Sterimol/B2: 2.77455  Sterimol/B3: 3.69117
  Sterimol/B4: 8.00281  Sterimol/L: 14.3618 
 
 Surface and Volume Properties
  Accessible surface: 510.2  Positive charged surface: 368.465  Negative charged surface: 141.735  Volume: 252.375
  Hydrophobic surface: 400.078  Hydrophilic surface: 110.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.