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IBS-ZINC02353818

 MMsINC code: MMs01841227
Type: Neutral
Formula: C26H30O3
SMILES:   O1c2cc(OC(C)c3ccccc3)c(cc2C2=C(CCC2)C1=O)CCCCCC
InChI:   InChI=1/C26H30O3/c1-3-4-5-7-13-20-16-23-21-14-10-15-22(21)26(27)29-25(23)17-24(20)28-18(2)19-11-8-6-9-12-19/h6,8-9,11-12,16-18H,3-5,7,10,13-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.523 g/mol  logS: -8.41359  SlogP: 6.90137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771208  Sterimol/B1: 2.14427  Sterimol/B2: 2.96185  Sterimol/B3: 4.44023
  Sterimol/B4: 12.906  Sterimol/L: 16.0499 
 
 Surface and Volume Properties
  Accessible surface: 717.527  Positive charged surface: 478.975  Negative charged surface: 238.552  Volume: 407.625
  Hydrophobic surface: 614.348  Hydrophilic surface: 103.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.