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COMGENEX-ZINC06773332

 MMsINC code: MMs01205237
Type: Neutral
Formula: C15H17N2O3-
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)[O-])c2CC)cc1
InChI:   InChI=1/C15H18N2O3/c1-4-12-14(15(18)19)13(5-2)17(16-12)10-6-8-11(20-3)9-7-10/h6-9H,4-5H2,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=59.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -2.84934  SlogP: 1.36914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665775  Sterimol/B1: 2.31194  Sterimol/B2: 2.37885  Sterimol/B3: 4.11883
  Sterimol/B4: 8.19598  Sterimol/L: 15.1048 
 
 Surface and Volume Properties
  Accessible surface: 515.605  Positive charged surface: 334.89  Negative charged surface: 180.714  Volume: 268.375
  Hydrophobic surface: 379.317  Hydrophilic surface: 136.288
 
 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


MMs01205238
COMGENEX-ZINC06773332