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MDPI-ZINC03845881

 MMsINC code: MMs02179268
Type: Neutral
Formula: C16H28O4
SMILES:   O1C(C)(C)C(CCC1(C(O)C1CCCCC1)C)C(O)=O
InChI:   InChI=1/C16H28O4/c1-15(2)12(14(18)19)9-10-16(3,20-15)13(17)11-7-5-4-6-8-11/h11-13,17H,4-10H2,1-3H3,(H,18,19)/t12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.396 g/mol  logS: -2.99134  SlogP: 2.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129087  Sterimol/B1: 2.00831  Sterimol/B2: 3.31491  Sterimol/B3: 4.73952
  Sterimol/B4: 5.54818  Sterimol/L: 14.3151 
 
 Surface and Volume Properties
  Accessible surface: 490.737  Positive charged surface: 355.613  Negative charged surface: 135.124  Volume: 286.125
  Hydrophobic surface: 342.416  Hydrophilic surface: 148.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02179269
MDPI-ZINC03845881