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IBS-ZINC00518425

 MMsINC code: MMs01744036
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C19H18N2O4/c1-11-18(12-3-6-16-17(9-12)25-8-7-24-16)19(21-20-11)14-5-4-13(23-2)10-15(14)22/h3-6,9-10,22H,7-8H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.8939  SlogP: 3.53752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103957  Sterimol/B1: 2.5959  Sterimol/B2: 2.88961  Sterimol/B3: 4.5032
  Sterimol/B4: 9.52213  Sterimol/L: 13.4011 
 
 Surface and Volume Properties
  Accessible surface: 580.073  Positive charged surface: 423.126  Negative charged surface: 156.947  Volume: 319
  Hydrophobic surface: 443.103  Hydrophilic surface: 136.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.