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PUBCHEM-ZINC04097345

 MMsINC code: MMs03090373
Type: Neutral
Formula: C26H40O5
SMILES:   OC1CC(O)C(C\C=C\CCCC(OC(C)C)=O)C1CCC(O)CCc1ccccc1
InChI:   InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.601 g/mol  logS: -4.27716  SlogP: 4.18637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822561  Sterimol/B1: 2.46463  Sterimol/B2: 2.88126  Sterimol/B3: 5.04895
  Sterimol/B4: 12.5646  Sterimol/L: 17.4457 
 
 Surface and Volume Properties
  Accessible surface: 808.193  Positive charged surface: 571.75  Negative charged surface: 236.444  Volume: 458.75
  Hydrophobic surface: 604.388  Hydrophilic surface: 203.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.