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CHEMBRIDGE-ZINC00462727

 MMsINC code: MMs00623545
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1C)-c1ccc(O)cc1O
InChI:   InChI=1/C18H18N2O4/c1-10-17(11-4-7-15(23-2)16(8-11)24-3)18(20-19-10)13-6-5-12(21)9-14(13)22/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)=102.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.33273  SlogP: 3.48052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241459  Sterimol/B1: 2.35577  Sterimol/B2: 3.03136  Sterimol/B3: 5.49084
  Sterimol/B4: 9.2281  Sterimol/L: 12.6869 
 
 Surface and Volume Properties
  Accessible surface: 569.555  Positive charged surface: 411.53  Negative charged surface: 158.025  Volume: 306
  Hydrophobic surface: 394.427  Hydrophilic surface: 175.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.