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IBS-ZINC00543570

 MMsINC code: MMs01751679
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1cc(OC)ccc1
InChI:   InChI=1/C18H18N2O4/c1-11-18(24-14-6-4-5-12(9-14)22-2)17(20-19-11)15-8-7-13(23-3)10-16(15)21/h4-10,21H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.05101  SlogP: 3.90022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106879  Sterimol/B1: 2.35297  Sterimol/B2: 2.66704  Sterimol/B3: 5.13354
  Sterimol/B4: 10.085  Sterimol/L: 13.459 
 
 Surface and Volume Properties
  Accessible surface: 573.846  Positive charged surface: 407.016  Negative charged surface: 166.83  Volume: 306.625
  Hydrophobic surface: 453.621  Hydrophilic surface: 120.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.