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NCID-ZINC05699227

 MMsINC code: MMs02486163
Type: Neutral
Formula: C36H32O5
SMILES:   O(C)c1ccc(cc1)C1(c2c(ccc(OC)c2)C(O)(c2c1cccc2)c1ccc(OC)cc1)c
1ccc(OC)cc1
InChI:   InChI=1/C36H32O5/c1-38-27-15-9-24(10-16-27)35(25-11-17-28(39-2)18-12-25)31-7-5-6-8-32(31)36(37,26-13-19-29(40-3)20-14-26)33-22-21-30(41-4)23-34(33)35/h5-23,37H,1-4H3/t36-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.647 g/mol  logS: -8.64902  SlogP: 7.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.434  Sterimol/B1: 5.53404  Sterimol/B2: 6.36737  Sterimol/B3: 6.85364
  Sterimol/B4: 8.5636  Sterimol/L: 18.5489 
 
 Surface and Volume Properties
  Accessible surface: 792.888  Positive charged surface: 571.749  Negative charged surface: 221.14  Volume: 526.625
  Hydrophobic surface: 729.472  Hydrophilic surface: 63.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.