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CHEMBRIDGE-ZINC02115027

 MMsINC code: MMs00702582
Type: Neutral
Formula: C14H16N2O4
SMILES:   o1c(ccc1C)C(=O)NCCNC(=O)c1oc(cc1)C
InChI:   InChI=1/C14H16N2O4/c1-9-3-5-11(19-9)13(17)15-7-8-16-14(18)12-6-4-10(2)20-12/h3-6H,7-8H2,1-2H3,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=29.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.6014  SlogP: 1.64924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069706  Sterimol/B1: 2.37646  Sterimol/B2: 2.51215  Sterimol/B3: 2.77794
  Sterimol/B4: 5.82835  Sterimol/L: 18.7561 
 
 Surface and Volume Properties
  Accessible surface: 561.22  Positive charged surface: 340.546  Negative charged surface: 220.674  Volume: 261.25
  Hydrophobic surface: 441.806  Hydrophilic surface: 119.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.