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OTAVA-ZINC01237664

 MMsINC code: MMs02559651
Type: Neutral
Formula: C22H24N2O9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)CC1N1C=C(C)C(=O)N(C(=O)c2ccc(OC)cc2)C
1=O
InChI:   InChI=1/C22H24N2O9/c1-12-10-23(19-9-17(32-14(3)26)18(33-19)11-31-13(2)25)22(29)24(20(12)27)21(28)15-5-7-16(30-4)8-6-15/h5-8,10,17-19H,9,11H2,1-4H3/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.439 g/mol  logS: -3.62865  SlogP: 1.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470057  Sterimol/B1: 2.08122  Sterimol/B2: 2.79782  Sterimol/B3: 4.87592
  Sterimol/B4: 11.184  Sterimol/L: 20.4428 
 
 Surface and Volume Properties
  Accessible surface: 755.754  Positive charged surface: 491.38  Negative charged surface: 264.375  Volume: 406.625
  Hydrophobic surface: 587.639  Hydrophilic surface: 168.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.