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ENAMINE-ZINC06851963

 MMsINC code: MMs01706646
Type: Neutral
Formula: C15H13NO6
SMILES:   o1nc(cc1C(OCC(=O)c1cc2OCCOc2cc1)=O)C
InChI:   InChI=1/C15H13NO6/c1-9-6-14(22-16-9)15(18)21-8-11(17)10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-7H,4-5,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.27 g/mol  logS: -3.22812  SlogP: 1.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819491  Sterimol/B1: 2.90262  Sterimol/B2: 2.90864  Sterimol/B3: 3.24114
  Sterimol/B4: 4.55261  Sterimol/L: 19.2606 
 
 Surface and Volume Properties
  Accessible surface: 543.037  Positive charged surface: 332.849  Negative charged surface: 210.188  Volume: 263.625
  Hydrophobic surface: 411.75  Hydrophilic surface: 131.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.