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OTAVA-ZINC04539532

 MMsINC code: MMs02584695
Type: Neutral
Formula: C23H27NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1cc(ccc1)CC
InChI:   InChI=1/C23H27NO6/c1-3-15-8-7-11-17(12-15)28-23-19(24-14(2)25)20(26)21-18(29-23)13-27-22(30-21)16-9-5-4-6-10-16/h4-12,18-23,26H,3,13H2,1-2H3,(H,24,25)/t18-,19-,20-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.65675  SlogP: 2.42797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167539  Sterimol/B1: 2.18464  Sterimol/B2: 2.97937  Sterimol/B3: 6.04415
  Sterimol/B4: 11.8544  Sterimol/L: 15.9149 
 
 Surface and Volume Properties
  Accessible surface: 708.638  Positive charged surface: 451.287  Negative charged surface: 257.351  Volume: 394.25
  Hydrophobic surface: 587.872  Hydrophilic surface: 120.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.