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OTAVA-ZINC04539524

 MMsINC code: MMs02584692
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)=112.627 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: 0.0657116  Sterimol/B1: 3.09933  Sterimol/B2: 4.31933  Sterimol/B3: 4.38533
  Sterimol/B4: 7.61857  Sterimol/L: 20.4847 
 
 Surface and Volume Properties
  Accessible surface: 696.867  Positive charged surface: 452.066  Negative charged surface: 244.802  Volume: 392.75
  Hydrophobic surface: 585.557  Hydrophilic surface: 111.31
 
 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.