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ENAMINE-ZINC03272953

 MMsINC code: MMs01343658
Type: Ionized
Formula: C16H16N2O4-2
SMILES:   O=C([O-])CCc1cn(nc1-c1ccc(cc1)C)CCC(=O)[O-]
InChI:   InChI=1/C16H18N2O4/c1-11-2-4-12(5-3-11)16-13(6-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22)/p-2

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Potential Energy
Epot(MMFF94)=27.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -2.89548  SlogP: -0.05261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918461  Sterimol/B1: 2.35016  Sterimol/B2: 3.42303  Sterimol/B3: 3.80243
  Sterimol/B4: 8.81332  Sterimol/L: 15.3227 
 
 Surface and Volume Properties
  Accessible surface: 555.12  Positive charged surface: 302.487  Negative charged surface: 252.633  Volume: 284.125
  Hydrophobic surface: 336.501  Hydrophilic surface: 218.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01343657
ENAMINE-ZINC03272953