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IBS-ZINC06758960

 MMsINC code: MMs01969056
Type: Neutral
Formula: C20H24N2O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(CC(C)C)C(OC)=O)C(=O)c1c2)CC
InChI:   InChI=1/C20H24N2O6/c1-5-22-9-13(19(24)21-14(6-11(2)3)20(25)26-4)18(23)12-7-16-17(8-15(12)22)28-10-27-16/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -4.47067  SlogP: 2.0257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123233  Sterimol/B1: 2.16997  Sterimol/B2: 3.91603  Sterimol/B3: 5.55142
  Sterimol/B4: 8.58668  Sterimol/L: 16.5612 
 
 Surface and Volume Properties
  Accessible surface: 658.786  Positive charged surface: 463.651  Negative charged surface: 195.135  Volume: 363.125
  Hydrophobic surface: 450.81  Hydrophilic surface: 207.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.