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PUBCHEM-ZINC06036244

 MMsINC code: MMs03506065
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC2=CCC3C4CCC(C(C(=O)CCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -6.47603  SlogP: 5.5401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535974  Sterimol/B1: 2.2097  Sterimol/B2: 3.41106  Sterimol/B3: 5.36422
  Sterimol/B4: 5.70103  Sterimol/L: 22.0784 
 
 Surface and Volume Properties
  Accessible surface: 693.848  Positive charged surface: 517.622  Negative charged surface: 176.226  Volume: 441.5
  Hydrophobic surface: 500.906  Hydrophilic surface: 192.942
 
 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.