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PUBCHEM-ZINC06443105

 MMsINC code: MMs03733260
Type: Neutral
Formula: C23H36O5
SMILES:   OC1(CCC(C=C1)C(CC(OC(=O)C)\C=C(\CCC=C(C)C)/C(OC)=O)C)C
InChI:   InChI=1/C23H36O5/c1-16(2)8-7-9-20(22(25)27-6)15-21(28-18(4)24)14-17(3)19-10-12-23(5,26)13-11-19/h8,10,12,15,17,19,21,26H,7,9,11,13-14H2,1-6H3/b20-15-/t17-,19-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -4.96243  SlogP: 4.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749329  Sterimol/B1: 3.62222  Sterimol/B2: 3.75854  Sterimol/B3: 4.85331
  Sterimol/B4: 8.19924  Sterimol/L: 19.6868 
 
 Surface and Volume Properties
  Accessible surface: 727.01  Positive charged surface: 529.453  Negative charged surface: 197.556  Volume: 413.375
  Hydrophobic surface: 585.247  Hydrophilic surface: 141.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.