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PUBCHEM-ZINC05821687

 MMsINC code: MMs03400736
Type: Neutral
Formula: C24H40O4
SMILES:   OC1CC2C(CC(=C2)CCCCC(OC)=O)C1\C=C/C(O)CC(CCCC)C
InChI:   InChI=1/C24H40O4/c1-4-5-8-17(2)13-20(25)11-12-21-22-15-18(14-19(22)16-23(21)26)9-6-7-10-24(27)28-3/h11-12,14,17,19-23,25-26H,4-10,13,15-16H2,1-3H3/b12-11-/t17-,19+,20-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -4.79833  SlogP: 4.7966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672299  Sterimol/B1: 2.22444  Sterimol/B2: 2.66735  Sterimol/B3: 5.72429
  Sterimol/B4: 10.2078  Sterimol/L: 21.6245 
 
 Surface and Volume Properties
  Accessible surface: 768.518  Positive charged surface: 608.6  Negative charged surface: 159.919  Volume: 425.25
  Hydrophobic surface: 583.365  Hydrophilic surface: 185.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.