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IBS-ZINC05451057

 MMsINC code: MMs01947804
Type: Neutral
Formula: C17H15NO5
SMILES:   o1ncc(c1-c1ccc(O)cc1O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H15NO5/c1-21-15-6-3-10(7-16(15)22-2)13-9-18-23-17(13)12-5-4-11(19)8-14(12)20/h3-9,19-20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.309 g/mol  logS: -4.22965  SlogP: 3.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166867  Sterimol/B1: 2.15268  Sterimol/B2: 2.55148  Sterimol/B3: 4.99774
  Sterimol/B4: 8.96177  Sterimol/L: 13.1803 
 
 Surface and Volume Properties
  Accessible surface: 537.31  Positive charged surface: 382.246  Negative charged surface: 155.064  Volume: 284.5
  Hydrophobic surface: 397.654  Hydrophilic surface: 139.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.