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NCID-ZINC01651887

 MMsINC code: MMs02291175
Type: Neutral
Formula: C13H24O4
SMILES:   O(C(=O)CCCCCCCCCCC(O)=O)C
InChI:   InChI=1/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.02806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -3.25325  SlogP: 3.145  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.015603  Sterimol/B1: 2.37511  Sterimol/B2: 2.37547  Sterimol/B3: 2.71526
  Sterimol/B4: 3.46548  Sterimol/L: 21.7663 
 
 Surface and Volume Properties
  Accessible surface: 555.552  Positive charged surface: 437.116  Negative charged surface: 118.435  Volume: 260.25
  Hydrophobic surface: 411.285  Hydrophilic surface: 144.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02291176
NCID-ZINC01651887