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ENAMINE-ZINC03317412

 MMsINC code: MMs01367875
Type: Neutral
Formula: C14H15NO5
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(O)=O)c1C
InChI:   InChI=1/C14H15NO5/c1-8-11(9(2)20-15-8)7-19-12-5-4-10(14(16)17)6-13(12)18-3/h4-6H,7H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=75.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.276 g/mol  logS: -2.49607  SlogP: 2.84364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182132  Sterimol/B1: 2.05201  Sterimol/B2: 4.17706  Sterimol/B3: 5.78495
  Sterimol/B4: 7.1576  Sterimol/L: 14.306 
 
 Surface and Volume Properties
  Accessible surface: 512.118  Positive charged surface: 316.666  Negative charged surface: 195.453  Volume: 254
  Hydrophobic surface: 375.24  Hydrophilic surface: 136.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01367876
ENAMINE-ZINC03317412