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PUBCHEM-ZINC05735595

 MMsINC code: MMs03365518
Type: Neutral
Formula: C28H35FO2
SMILES:   Fc1ccc(cc1)CCCCC(C)c1cc(O)c2C3=C(CCC(C3)C)C(Oc2c1)(C)C
InChI:   InChI=1/C28H35FO2/c1-18-9-14-24-23(15-18)27-25(30)16-21(17-26(27)31-28(24,3)4)19(2)7-5-6-8-20-10-12-22(29)13-11-20/h10-13,16-19,30H,5-9,14-15H2,1-4H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.584 g/mol  logS: -8.99408  SlogP: 7.79237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629521  Sterimol/B1: 2.20284  Sterimol/B2: 4.16723  Sterimol/B3: 4.81873
  Sterimol/B4: 8.90551  Sterimol/L: 20.5875 
 
 Surface and Volume Properties
  Accessible surface: 745.583  Positive charged surface: 506.565  Negative charged surface: 239.018  Volume: 440.375
  Hydrophobic surface: 630.134  Hydrophilic surface: 115.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.