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VITASM-ZINC04776521

 MMsINC code: MMs03965015
Type: Neutral
Formula: C21H22N2O6
SMILES:   O1CCOc2c1cc(cc2)/C(=N/OCO\N=C(/C)\c1cc2OCCOc2cc1)/C
InChI:   InChI=1/C21H22N2O6/c1-14(16-3-5-18-20(11-16)26-9-7-24-18)22-28-13-29-23-15(2)17-4-6-19-21(12-17)27-10-8-25-19/h3-6,11-12H,7-10,13H2,1-2H3/b22-14-,23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.46356  SlogP: 3.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206026  Sterimol/B1: 2.19036  Sterimol/B2: 3.23323  Sterimol/B3: 3.39247
  Sterimol/B4: 9.58503  Sterimol/L: 19.9523 
 
 Surface and Volume Properties
  Accessible surface: 699.92  Positive charged surface: 511.802  Negative charged surface: 188.118  Volume: 369.625
  Hydrophobic surface: 613.84  Hydrophilic surface: 86.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.