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IBS-ZINC02406188

 MMsINC code: MMs01853634
Type: Neutral
Formula: C19H18N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(O)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C19H18N2O5/c1-2-9-25-19(24)12-3-6-14(7-4-12)26-17-11-20-21-18(17)15-8-5-13(22)10-16(15)23/h3-8,10-11,22-23H,2,9H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.18562  SlogP: 3.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338857  Sterimol/B1: 2.69693  Sterimol/B2: 4.13645  Sterimol/B3: 4.65686
  Sterimol/B4: 6.05415  Sterimol/L: 20.0512 
 
 Surface and Volume Properties
  Accessible surface: 630.45  Positive charged surface: 406.249  Negative charged surface: 224.201  Volume: 327.375
  Hydrophobic surface: 399.922  Hydrophilic surface: 230.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.