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PUBCHEM-ZINC05550779

 MMsINC code: MMs03304590
Type: Neutral
Formula: C23H33NO3
SMILES:   OC(\C=C/c1[nH]c2c(cccc2)c1CCCCCCC(O)=O)CCCCC
InChI:   InChI=1/C23H33NO3/c1-2-3-6-11-18(25)16-17-22-20(12-7-4-5-8-15-23(26)27)19-13-9-10-14-21(19)24-22/h9-10,13-14,16-18,24-25H,2-8,11-12,15H2,1H3,(H,26,27)/b17-16-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.521 g/mol  logS: -5.8394  SlogP: 5.69987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056584  Sterimol/B1: 2.37365  Sterimol/B2: 2.4048  Sterimol/B3: 6.24812
  Sterimol/B4: 9.21339  Sterimol/L: 22.5843 
 
 Surface and Volume Properties
  Accessible surface: 745.932  Positive charged surface: 516.198  Negative charged surface: 224.899  Volume: 396.625
  Hydrophobic surface: 569.982  Hydrophilic surface: 175.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03304591
PUBCHEM-ZINC05550779