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PUBCHEM-ZINC05453844

 MMsINC code: MMs03273669
Type: Neutral
Formula: C27H44O2
SMILES:   O1C(C)(C2CCC3C4C(CCC23C)C2(C(CC(O)CC2)=CC4)C)C1CCC(C)C
InChI:   InChI=1/C27H44O2/c1-17(2)6-11-24-27(5,29-24)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28H,6,8-16H2,1-5H3/t19-,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)=177.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -7.84273  SlogP: 6.52  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565793  Sterimol/B1: 1.969  Sterimol/B2: 3.4908  Sterimol/B3: 5.20357
  Sterimol/B4: 6.16287  Sterimol/L: 20.2028 
 
 Surface and Volume Properties
  Accessible surface: 668.256  Positive charged surface: 490.53  Negative charged surface: 177.726  Volume: 432.875
  Hydrophobic surface: 523.03  Hydrophilic surface: 145.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.