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ANALYTICONDISCOVERY-ZINC04236909

 MMsINC code: MMs00032746
Type: Neutral
Formula: C30H39NO4
SMILES:   O1C2CCC3(C(CCC(O)C3CC(=O)NCc3ccccc3)C2(COC1Cc1ccccc1)C)C
InChI:   InChI=1/C30H39NO4/c1-29-16-15-26-30(2,20-34-28(35-26)17-21-9-5-3-6-10-21)25(29)14-13-24(32)23(29)18-27(33)31-19-22-11-7-4-8-12-22/h3-12,23-26,28,32H,13-20H2,1-2H3,(H,31,33)/t23-,24-,25-,26-,28-,29+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.645 g/mol  logS: -5.48168  SlogP: 5.13697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772925  Sterimol/B1: 2.90356  Sterimol/B2: 5.59403  Sterimol/B3: 5.61549
  Sterimol/B4: 5.78324  Sterimol/L: 20.6259 
 
 Surface and Volume Properties
  Accessible surface: 773.332  Positive charged surface: 520.843  Negative charged surface: 252.489  Volume: 478.875
  Hydrophobic surface: 661.028  Hydrophilic surface: 112.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.