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IBS-ZINC02077922

 MMsINC code: MMs01781654
Type: Neutral
Formula: C15H28O3
SMILES:   O1CCCC1CCCCCCCCCCC(O)=O
InChI:   InChI=1/C15H28O3/c16-15(17)12-8-6-4-2-1-3-5-7-10-14-11-9-13-18-14/h14H,1-13H2,(H,16,17)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.66796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.386 g/mol  logS: -3.85995  SlogP: 4.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021382  Sterimol/B1: 2.49551  Sterimol/B2: 3.21453  Sterimol/B3: 3.50076
  Sterimol/B4: 3.71016  Sterimol/L: 21.6677 
 
 Surface and Volume Properties
  Accessible surface: 576.263  Positive charged surface: 471.276  Negative charged surface: 104.987  Volume: 282.75
  Hydrophobic surface: 469.51  Hydrophilic surface: 106.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01781655
IBS-ZINC02077922