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CHEMDIV-ZINC04003930

 MMsINC code: MMs00922304
Type: Neutral
Formula: C22H31NO6
SMILES:   OC1(CC(=O)C(C(OC(C)(C)C)=O)C(C1C(OC(C)(C)C)=O)c1cccnc1)C
InChI:   InChI=1/C22H31NO6/c1-20(2,3)28-18(25)16-14(24)11-22(7,27)17(19(26)29-21(4,5)6)15(16)13-9-8-10-23-12-13/h8-10,12,15-17,27H,11H2,1-7H3/t15-,16-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.491 g/mol  logS: -2.81567  SlogP: 2.8048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147306  Sterimol/B1: 2.55893  Sterimol/B2: 4.44629  Sterimol/B3: 5.74955
  Sterimol/B4: 5.8055  Sterimol/L: 16.2389 
 
 Surface and Volume Properties
  Accessible surface: 600.099  Positive charged surface: 423.051  Negative charged surface: 177.048  Volume: 382.25
  Hydrophobic surface: 408.274  Hydrophilic surface: 191.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.