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IBS-ZINC05209338

 MMsINC code: MMs01931162
Type: Neutral
Formula: C18H16N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)cc1O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H16N2O5/c1-10-17(25-13-6-3-11(4-7-13)18(23)24-2)16(20-19-10)14-8-5-12(21)9-15(14)22/h3-9,21-22H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.335 g/mol  logS: -3.97003  SlogP: 3.37522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152047  Sterimol/B1: 2.17046  Sterimol/B2: 4.218  Sterimol/B3: 4.45054
  Sterimol/B4: 10.5894  Sterimol/L: 14.7721 
 
 Surface and Volume Properties
  Accessible surface: 585.725  Positive charged surface: 385.528  Negative charged surface: 200.197  Volume: 307.75
  Hydrophobic surface: 395.636  Hydrophilic surface: 190.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.