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PUBCHEM-ZINC00435707

 MMsINC code: MMs02683357
Type: Neutral
Formula: C13H13NO5
SMILES:   o1nc(-c2cc(OC)ccc2OC)c(c1)C(OC)=O
InChI:   InChI=1/C13H13NO5/c1-16-8-4-5-11(17-2)9(6-8)12-10(7-19-14-12)13(15)18-3/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.249 g/mol  logS: -2.9089  SlogP: 2.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998  Sterimol/B1: 2.5437  Sterimol/B2: 3.08429  Sterimol/B3: 3.90987
  Sterimol/B4: 9.20594  Sterimol/L: 12.2662 
 
 Surface and Volume Properties
  Accessible surface: 484.846  Positive charged surface: 344.422  Negative charged surface: 140.424  Volume: 240.375
  Hydrophobic surface: 419.073  Hydrophilic surface: 65.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.