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PUBCHEM-ZINC00309604

 MMsINC code: MMs02652455
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(c1c([nH]nc1C)-c1ccc(O)c(C)c1O)c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O4/c1-10-15(21)9-8-14(17(10)22)16-18(11(2)19-20-16)24-13-6-4-12(23-3)5-7-13/h4-9,21-22H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.79915  SlogP: 3.90564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226256  Sterimol/B1: 3.10515  Sterimol/B2: 3.89077  Sterimol/B3: 5.54198
  Sterimol/B4: 7.53134  Sterimol/L: 13.9895 
 
 Surface and Volume Properties
  Accessible surface: 572.13  Positive charged surface: 384.315  Negative charged surface: 187.815  Volume: 307.375
  Hydrophobic surface: 435.051  Hydrophilic surface: 137.079
 
 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.