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ENAMINE-ZINC06790117

 MMsINC code: MMs01699289
Type: Neutral
Formula: C19H17NO5
SMILES:   o1nc(-c2ccccc2)c(C(Oc2c(OC)cccc2OC)=O)c1C
InChI:   InChI=1/C19H17NO5/c1-12-16(17(20-25-12)13-8-5-4-6-9-13)19(21)24-18-14(22-2)10-7-11-15(18)23-3/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -4.95462  SlogP: 3.88642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306845  Sterimol/B1: 2.5074  Sterimol/B2: 2.63328  Sterimol/B3: 3.25942
  Sterimol/B4: 9.82061  Sterimol/L: 14.5581 
 
 Surface and Volume Properties
  Accessible surface: 545.777  Positive charged surface: 325.407  Negative charged surface: 220.37  Volume: 315.375
  Hydrophobic surface: 484.72  Hydrophilic surface: 61.057
 
 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.