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IBS-ZINC06645560

 MMsINC code: MMs01959049
Type: Neutral
Formula: C19H22N2O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(CC(C)C)C(O)=O)C(=O)c1c2)CC
InChI:   InChI=1/C19H22N2O6/c1-4-21-8-12(18(23)20-13(19(24)25)5-10(2)3)17(22)11-6-15-16(7-14(11)21)27-9-26-15/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,23)(H,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -4.05834  SlogP: 1.9373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921231  Sterimol/B1: 2.22671  Sterimol/B2: 4.29765  Sterimol/B3: 4.63665
  Sterimol/B4: 8.55162  Sterimol/L: 15.6485 
 
 Surface and Volume Properties
  Accessible surface: 633.699  Positive charged surface: 416.018  Negative charged surface: 217.681  Volume: 341.875
  Hydrophobic surface: 364.73  Hydrophilic surface: 268.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01959050
IBS-ZINC06645560