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NCID-ZINC01624072

 MMsINC code: MMs02271221
Type: Neutral
Formula: C34H46O3
SMILES:   Oc1c(cc(cc1Cc1cc(cc(C)c1O)C(C)(C)C)C(C)(C)C)Cc1cc(cc(C)c1O)C
(C)(C)C
InChI:   InChI=1/C34H46O3/c1-20-12-26(32(3,4)5)16-22(29(20)35)14-24-18-28(34(9,10)11)19-25(31(24)37)15-23-17-27(33(6,7)8)13-21(2)30(23)36/h12-13,16-19,35-37H,14-15H2,1-11H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.739 g/mol  logS: -10.2846  SlogP: 8.49428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100737  Sterimol/B1: 4.12376  Sterimol/B2: 4.20383  Sterimol/B3: 6.46299
  Sterimol/B4: 8.05631  Sterimol/L: 16.8789 
 
 Surface and Volume Properties
  Accessible surface: 830.234  Positive charged surface: 578.338  Negative charged surface: 251.896  Volume: 545.375
  Hydrophobic surface: 647.128  Hydrophilic surface: 183.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.