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PUBCHEM-ZINC05132517

 MMsINC code: MMs03207472
Type: Neutral
Formula: C25H36O6
SMILES:   O1CC12CCCC1C2(COC(=O)\C(=C/C)\C)C(O)CC(C)C1(CCC1=CC(OC1)=O)C
InChI:   InChI=1/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5-/t17-,19-,20+,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.557 g/mol  logS: -5.46821  SlogP: 3.7217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147888  Sterimol/B1: 2.1966  Sterimol/B2: 3.99303  Sterimol/B3: 6.31984
  Sterimol/B4: 6.60617  Sterimol/L: 18.411 
 
 Surface and Volume Properties
  Accessible surface: 666.533  Positive charged surface: 430.489  Negative charged surface: 236.044  Volume: 425.75
  Hydrophobic surface: 472.867  Hydrophilic surface: 193.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.