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COMGENEX-ZINC06771527

 MMsINC code: MMs01204480
Type: Neutral
Formula: C17H19N2O3-
SMILES:   O(C)c1ccc(-n2nc(C3CC3)c(C(=O)[O-])c2CCC)cc1
InChI:   InChI=1/C17H20N2O3/c1-3-4-14-15(17(20)21)16(11-5-6-11)18-19(14)12-7-9-13(22-2)10-8-12/h7-11H,3-6H2,1-2H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=66.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -3.46429  SlogP: 2.07427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699249  Sterimol/B1: 2.25136  Sterimol/B2: 2.5392  Sterimol/B3: 3.95632
  Sterimol/B4: 8.95329  Sterimol/L: 15.5304 
 
 Surface and Volume Properties
  Accessible surface: 555.781  Positive charged surface: 355.656  Negative charged surface: 200.125  Volume: 296.625
  Hydrophobic surface: 402.955  Hydrophilic surface: 152.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01204481
COMGENEX-ZINC06771527