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PUBCHEM-ZINC05758835

 MMsINC code: MMs03373056
Type: Neutral
Formula: C27H44O4
SMILES:   O1C23C(C4CCC(C(CCCC(C)C)C)C4(CC12)C)=CC(O)C1(O)CC(O)CCC13C
InChI:   InChI=1/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19-,20+,22-,23-,24-,25+,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -7.4858  SlogP: 4.6057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721279  Sterimol/B1: 3.06006  Sterimol/B2: 4.49184  Sterimol/B3: 4.51148
  Sterimol/B4: 5.49161  Sterimol/L: 20.6247 
 
 Surface and Volume Properties
  Accessible surface: 686.345  Positive charged surface: 514.771  Negative charged surface: 171.574  Volume: 446.5
  Hydrophobic surface: 479.324  Hydrophilic surface: 207.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.