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PUBCHEM-ZINC06754489

 MMsINC code: MMs03851023
Type: Neutral
Formula: C28H46O2
SMILES:   O=C1C2C(C3CCC(C(CCC(C(C)C)C)C)C3(C1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C28H46O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h17-20,22-24,26H,7-16H2,1-6H3/t18-,19-,20+,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)=207.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.674 g/mol  logS: -9.39123  SlogP: 7.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793536  Sterimol/B1: 2.89264  Sterimol/B2: 4.10037  Sterimol/B3: 4.80667
  Sterimol/B4: 7.0611  Sterimol/L: 18.7021 
 
 Surface and Volume Properties
  Accessible surface: 671.568  Positive charged surface: 470.209  Negative charged surface: 201.359  Volume: 444.375
  Hydrophobic surface: 505.573  Hydrophilic surface: 165.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.