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ASINEX-ZINC00266290

 MMsINC code: MMs00103131
Type: Neutral
Formula: C15H17NO6
SMILES:   o1nc(cc1C(OCC)=O)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C15H17NO6/c1-5-21-15(17)13-8-10(16-22-13)9-6-11(18-2)14(20-4)12(7-9)19-3/h6-8H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.302 g/mol  logS: -3.43941  SlogP: 2.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179399  Sterimol/B1: 2.69116  Sterimol/B2: 2.87991  Sterimol/B3: 5.09041
  Sterimol/B4: 6.70456  Sterimol/L: 18.2789 
 
 Surface and Volume Properties
  Accessible surface: 570.445  Positive charged surface: 425.045  Negative charged surface: 145.4  Volume: 282
  Hydrophobic surface: 451.703  Hydrophilic surface: 118.742
 
 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.