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NCID-ZINC05437691

MMsINC code: MMs02462161

Type: Neutral
Formula: C18H17NO4
SMILES:   o1c2c(nc1\C=C/c1cc(OC)c(OC)cc1OC)cccc2
InChI:   InChI=1/C18H17NO4/c1-20-15-11-17(22-3)16(21-2)10-12(15)8-9-18-19-13-6-4-5-7-14(13)23-18/h4-11H,1-3H3/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.24513  SlogP: 4.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200005  Sterimol/B1: 2.35671  Sterimol/B2: 3.54922  Sterimol/B3: 6.22192
  Sterimol/B4: 7.18132  Sterimol/L: 13.6759 
 
 Surface and Volume Properties
  Accessible surface: 534.724  Positive charged surface: 390.332  Negative charged surface: 144.393  Volume: 295.5
  Hydrophobic surface: 482.617  Hydrophilic surface: 52.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.