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ENAMINE-ZINC04207180

 MMsINC code: MMs01534775
Type: Neutral
Formula: C15H17N2O3-
SMILES:   O(C)c1cc(-n2nc(C)c(CCC(=O)[O-])c2C)ccc1
InChI:   InChI=1/C15H18N2O3/c1-10-14(7-8-15(18)19)11(2)17(16-10)12-5-4-6-13(9-12)20-3/h4-6,9H,7-8H2,1-3H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=47.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -2.38919  SlogP: 1.18021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399813  Sterimol/B1: 2.30705  Sterimol/B2: 2.44557  Sterimol/B3: 4.22756
  Sterimol/B4: 7.21476  Sterimol/L: 16.2084 
 
 Surface and Volume Properties
  Accessible surface: 517.956  Positive charged surface: 317.463  Negative charged surface: 200.494  Volume: 269.25
  Hydrophobic surface: 397.262  Hydrophilic surface: 120.694
 
 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


MMs01534776
ENAMINE-ZINC04207180