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PUBCHEM-ZINC02064053

 MMsINC code: MMs02868177
Type: Neutral
Formula: C28H44O
SMILES:   O=C1CC2CCC3(C(CCC4C5C(CCC34C)(CCC5C(C)=C)C)C2(CC1)C)C
InChI:   InChI=1/C28H44O/c1-18(2)21-11-12-25(3)15-16-27(5)22(24(21)25)7-8-23-26(4)13-10-20(29)17-19(26)9-14-28(23,27)6/h19,21-24H,1,7-17H2,2-6H3/t19-,21+,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)=212.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -11.1426  SlogP: 7.5969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208946  Sterimol/B1: 2.17907  Sterimol/B2: 3.79718  Sterimol/B3: 4.79298
  Sterimol/B4: 7.95563  Sterimol/L: 14.0986 
 
 Surface and Volume Properties
  Accessible surface: 593.8  Positive charged surface: 409.404  Negative charged surface: 184.395  Volume: 425.625
  Hydrophobic surface: 479.647  Hydrophilic surface: 114.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.