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IBS-ZINC06645559

 MMsINC code: MMs01959047
Type: Neutral
Formula: C19H22N2O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(C(CC)C)C(O)=O)C(=O)c1c2)CC
InChI:   InChI=1/C19H22N2O6/c1-4-10(3)16(19(24)25)20-18(23)12-8-21(5-2)13-7-15-14(26-9-27-15)6-11(13)17(12)22/h6-8,10,16H,4-5,9H2,1-3H3,(H,20,23)(H,24,25)/t10-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.74489  SlogP: 1.9373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0770159  Sterimol/B1: 2.45022  Sterimol/B2: 3.50575  Sterimol/B3: 5.64852
  Sterimol/B4: 7.3633  Sterimol/L: 15.7563 
 
 Surface and Volume Properties
  Accessible surface: 612.684  Positive charged surface: 402.689  Negative charged surface: 209.996  Volume: 342.125
  Hydrophobic surface: 357.139  Hydrophilic surface: 255.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01959048
IBS-ZINC06645559