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ENAMINE-ZINC02635367

 MMsINC code: MMs01265206
Type: Neutral
Formula: C14H15NO4
SMILES:   o1nc(C)c(COc2ccc(cc2)CC(O)=O)c1C
InChI:   InChI=1/C14H15NO4/c1-9-13(10(2)19-15-9)8-18-12-5-3-11(4-6-12)7-14(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=58.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -2.50716  SlogP: 2.76391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714913  Sterimol/B1: 2.02558  Sterimol/B2: 3.37799  Sterimol/B3: 4.15077
  Sterimol/B4: 7.22465  Sterimol/L: 15.5708 
 
 Surface and Volume Properties
  Accessible surface: 501.223  Positive charged surface: 292.127  Negative charged surface: 209.096  Volume: 248.25
  Hydrophobic surface: 371.169  Hydrophilic surface: 130.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01265207
ENAMINE-ZINC02635367