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IBS-ZINC02126463

 MMsINC code: MMs01791565
Type: Neutral
Formula: C27H32O4
SMILES:   O1c2cc(OCc3ccccc3OC)c(cc2C2=C(CCCC2)C1=O)CCCCCC
InChI:   InChI=1/C27H32O4/c1-3-4-5-6-11-19-16-23-21-13-8-9-14-22(21)27(28)31-26(23)17-25(19)30-18-20-12-7-10-15-24(20)29-2/h7,10,12,15-17H,3-6,8-9,11,13-14,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.549 g/mol  logS: -8.65198  SlogP: 6.90997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463852  Sterimol/B1: 2.10997  Sterimol/B2: 2.31328  Sterimol/B3: 4.6773
  Sterimol/B4: 14.0646  Sterimol/L: 18.2568 
 
 Surface and Volume Properties
  Accessible surface: 748.267  Positive charged surface: 538.173  Negative charged surface: 210.095  Volume: 429
  Hydrophobic surface: 660.78  Hydrophilic surface: 87.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.