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ENAMINE-ZINC00408891

 MMsINC code: MMs01230156
Type: Neutral
Formula: C18H16N2O4
SMILES:   O1c2cc(ccc2OC1)-c1c[nH]nc1-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C18H16N2O4/c1-2-10-5-12(15(22)7-14(10)21)18-13(8-19-20-18)11-3-4-16-17(6-11)24-9-23-16/h3-8,21-22H,2,9H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.54937  SlogP: 3.44597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140129  Sterimol/B1: 2.38963  Sterimol/B2: 3.32518  Sterimol/B3: 4.42202
  Sterimol/B4: 10.0903  Sterimol/L: 13.4667 
 
 Surface and Volume Properties
  Accessible surface: 529.671  Positive charged surface: 338.305  Negative charged surface: 191.365  Volume: 296.375
  Hydrophobic surface: 291.629  Hydrophilic surface: 238.042
 
 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.