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PUBCHEM-ZINC04825753

 MMsINC code: MMs03176016
Type: Neutral
Formula: C25H30O2
SMILES:   O(CC)c1cc2CCC3C4C(CCC3c2cc1)c1c(cc(OC)cc1)CC4
InChI:   InChI=1/C25H30O2/c1-3-27-19-7-11-21-17(15-19)5-9-25-23(21)13-12-22-20-10-6-18(26-2)14-16(20)4-8-24(22)25/h6-7,10-11,14-15,22-25H,3-5,8-9,12-13H2,1-2H3/t22-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.513 g/mol  logS: -8.03719  SlogP: 5.87984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259406  Sterimol/B1: 2.41017  Sterimol/B2: 2.96675  Sterimol/B3: 3.89353
  Sterimol/B4: 5.80141  Sterimol/L: 21.0528 
 
 Surface and Volume Properties
  Accessible surface: 630.927  Positive charged surface: 464.567  Negative charged surface: 166.36  Volume: 371.875
  Hydrophobic surface: 590.127  Hydrophilic surface: 40.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.