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PUBCHEM-ZINC06070027

 MMsINC code: MMs03522926
Type: Neutral
Formula: C27H40O2
SMILES:   O1c2c(cc(O)cc2C)CCC1(CC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)C
InChI:   InChI=1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12-,22-14-/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.615 g/mol  logS: -7.52197  SlogP: 7.98369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347586  Sterimol/B1: 3.06108  Sterimol/B2: 4.63628  Sterimol/B3: 7.62984
  Sterimol/B4: 8.71811  Sterimol/L: 13.9335 
 
 Surface and Volume Properties
  Accessible surface: 703.249  Positive charged surface: 482.694  Negative charged surface: 220.556  Volume: 446.5
  Hydrophobic surface: 605.888  Hydrophilic surface: 97.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.