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NCID-ZINC04934735

 MMsINC code: MMs02417338
Type: Neutral
Formula: C28H48O
SMILES:   O(C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.6821  SlogP: 8.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418452  Sterimol/B1: 2.86718  Sterimol/B2: 4.22846  Sterimol/B3: 4.42853
  Sterimol/B4: 4.52237  Sterimol/L: 22.7663 
 
 Surface and Volume Properties
  Accessible surface: 706.605  Positive charged surface: 553.13  Negative charged surface: 153.475  Volume: 450.5
  Hydrophobic surface: 604.232  Hydrophilic surface: 102.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.