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PUBCHEM-ZINC04531998

 MMsINC code: MMs03130071
Type: Neutral
Formula: C23H36O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(O)(C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H36O5/c1-14(24)28-16-7-10-21(2)15(13-16)5-6-17-18(21)8-11-22(3)19(17)9-12-23(22,26)20(25)27-4/h15-19,26H,5-13H2,1-4H3/t15-,16-,17-,18+,19-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -5.67866  SlogP: 3.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114979  Sterimol/B1: 3.31569  Sterimol/B2: 3.87584  Sterimol/B3: 4.97273
  Sterimol/B4: 5.98638  Sterimol/L: 18.0583 
 
 Surface and Volume Properties
  Accessible surface: 627.231  Positive charged surface: 469.287  Negative charged surface: 157.944  Volume: 386.875
  Hydrophobic surface: 508.771  Hydrophilic surface: 118.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.