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CHEMDIV-ZINC03999645

 MMsINC code: MMs00922108
Type: Neutral
Formula: C22H31NO6
SMILES:   OC1(CC(=O)C(C(OCC(C)C)=O)C(C1C(OCC(C)C)=O)c1cccnc1)C
InChI:   InChI=1/C22H31NO6/c1-13(2)11-28-20(25)18-16(24)9-22(5,27)19(21(26)29-12-14(3)4)17(18)15-7-6-8-23-10-15/h6-8,10,13-14,17-19,27H,9,11-12H2,1-5H3/t17-,18+,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.491 g/mol  logS: -2.31391  SlogP: 2.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731989  Sterimol/B1: 2.09644  Sterimol/B2: 5.07849  Sterimol/B3: 5.30468
  Sterimol/B4: 6.7395  Sterimol/L: 19.4692 
 
 Surface and Volume Properties
  Accessible surface: 694.682  Positive charged surface: 505.095  Negative charged surface: 189.588  Volume: 397.125
  Hydrophobic surface: 500.318  Hydrophilic surface: 194.364
 
 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.