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PUBCHEM-ZINC05523937

 MMsINC code: MMs03296925
Type: Neutral
Formula: C25H38O2
SMILES:   O1c2c(C3C(CC=C(C3)C)C1(C)C)c(O)cc(c2)C(CCCCCC)(C)C
InChI:   InChI=1/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.577 g/mol  logS: -7.52052  SlogP: 7.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373996  Sterimol/B1: 3.41585  Sterimol/B2: 4.0079  Sterimol/B3: 4.94547
  Sterimol/B4: 6.22679  Sterimol/L: 19.9134 
 
 Surface and Volume Properties
  Accessible surface: 687.888  Positive charged surface: 497.486  Negative charged surface: 190.402  Volume: 405.25
  Hydrophobic surface: 543.251  Hydrophilic surface: 144.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.