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PUBCHEM-ZINC05453204

 MMsINC code: MMs03273520
Type: Neutral
Formula: C28H48O2
SMILES:   OC1CC2CC=C3C(CCC4(C)C3(CCC4C(CCCC(C)C)C)CO)C2(CC1)C
InChI:   InChI=1/C28H48O2/c1-19(2)7-6-8-20(3)23-13-16-28(18-29)25-10-9-21-17-22(30)11-14-26(21,4)24(25)12-15-27(23,28)5/h10,19-24,29-30H,6-9,11-18H2,1-5H3/t20-,21+,22+,23-,24+,26+,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -8.75517  SlogP: 6.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801535  Sterimol/B1: 2.57546  Sterimol/B2: 2.63319  Sterimol/B3: 5.66785
  Sterimol/B4: 7.1308  Sterimol/L: 21.1487 
 
 Surface and Volume Properties
  Accessible surface: 694.999  Positive charged surface: 527.245  Negative charged surface: 167.754  Volume: 455.5
  Hydrophobic surface: 515.93  Hydrophilic surface: 179.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.