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PUBCHEM-ZINC05998207

 MMsINC code: MMs03482232
Type: Neutral
Formula: C11H15NO6
SMILES:   O1C(CO)C(O)C(OC)C1N1C=CC(O)=CC1=O
InChI:   InChI=1/C11H15NO6/c1-17-10-9(16)7(5-13)18-11(10)12-3-2-6(14)4-8(12)15/h2-4,7,9-11,13-14,16H,5H2,1H3/t7-,9-,10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.242 g/mol  logS: -0.1682  SlogP: -1.1227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158679  Sterimol/B1: 2.02527  Sterimol/B2: 3.3939  Sterimol/B3: 4.29535
  Sterimol/B4: 7.96821  Sterimol/L: 12.2473 
 
 Surface and Volume Properties
  Accessible surface: 441.458  Positive charged surface: 321.174  Negative charged surface: 120.285  Volume: 225
  Hydrophobic surface: 264.753  Hydrophilic surface: 176.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.