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PUBCHEM-ZINC06412276

 MMsINC code: MMs03715473
Type: Neutral
Formula: C25H44O4
SMILES:   O(C)c1c(O)c(CCC(CCCC(CCCC(CC)C)C)C)c(C)c(O)c1OC
InChI:   InChI=1/C25H44O4/c1-8-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)22(26)24(28-6)25(29-7)23(21)27/h17-19,26-27H,8-16H2,1-7H3/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.623 g/mol  logS: -8.81098  SlogP: 7.01489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280224  Sterimol/B1: 3.23702  Sterimol/B2: 4.59542  Sterimol/B3: 4.72791
  Sterimol/B4: 5.71479  Sterimol/L: 25.6201 
 
 Surface and Volume Properties
  Accessible surface: 789.083  Positive charged surface: 613.229  Negative charged surface: 175.854  Volume: 450.25
  Hydrophobic surface: 635.308  Hydrophilic surface: 153.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.