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NCID-ZINC05103817

 MMsINC code: MMs02440160
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20-,21-,22-,23+,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -9.21273  SlogP: 6.5677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131589  Sterimol/B1: 4.10792  Sterimol/B2: 4.24961  Sterimol/B3: 4.39237
  Sterimol/B4: 7.71766  Sterimol/L: 16.3361 
 
 Surface and Volume Properties
  Accessible surface: 657.487  Positive charged surface: 481.256  Negative charged surface: 176.232  Volume: 431.875
  Hydrophobic surface: 502.431  Hydrophilic surface: 155.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.