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PUBCHEM-ZINC04096726

 MMsINC code: MMs03090060
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC2C(C3CCC(C(CCCC(C)C)C)C13C)C(O)CC1=CC(=O)CCC12C
InChI:   InChI=1/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21-,22+,23+,24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.24117  SlogP: 5.5385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162611  Sterimol/B1: 4.41266  Sterimol/B2: 4.57363  Sterimol/B3: 5.09627
  Sterimol/B4: 6.36379  Sterimol/L: 18.2285 
 
 Surface and Volume Properties
  Accessible surface: 671.778  Positive charged surface: 486.204  Negative charged surface: 185.574  Volume: 439.375
  Hydrophobic surface: 476.218  Hydrophilic surface: 195.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.