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PUBCHEM-ZINC05550774

 MMsINC code: MMs03304584
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)=27.8838 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: 0.0325629  Sterimol/B1: 2.75074  Sterimol/B2: 4.00808  Sterimol/B3: 5.16158
  Sterimol/B4: 10.8436  Sterimol/L: 20.4027 
 
 Surface and Volume Properties
  Accessible surface: 754.614  Positive charged surface: 514.391  Negative charged surface: 234.816  Volume: 397.5
  Hydrophobic surface: 572.719  Hydrophilic surface: 181.895
 
 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


MMs03304585
PUBCHEM-ZINC05550774