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NCID-ZINC04783173

 MMsINC code: MMs02405643
Type: Neutral
Formula: C45H36O
SMILES:   Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc
1)c1ccccc1
InChI:   InChI=1/C45H36O/c46-45-40(43(35-23-11-3-12-24-35)36-25-13-4-14-26-36)31-39(42(33-19-7-1-8-20-33)34-21-9-2-10-22-34)32-41(45)44(37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-32,42-44,46H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.782 g/mol  logS: -11.6726  SlogP: 10.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45033  Sterimol/B1: 2.8634  Sterimol/B2: 6.1406  Sterimol/B3: 8.24177
  Sterimol/B4: 9.20927  Sterimol/L: 15.4144 
 
 Surface and Volume Properties
  Accessible surface: 878.008  Positive charged surface: 490.194  Negative charged surface: 387.814  Volume: 612.75
  Hydrophobic surface: 852.332  Hydrophilic surface: 25.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.