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NCID-ZINC01641922

 MMsINC code: MMs02283932
Type: Neutral
Formula: C13H26O3
SMILES:   O(CCCCCCCC(O)=O)CCCCC
InChI:   InChI=1/C13H26O3/c1-2-3-8-11-16-12-9-6-4-5-7-10-13(14)15/h2-12H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.599574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.80611  SlogP: 3.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154283  Sterimol/B1: 2.37507  Sterimol/B2: 2.37597  Sterimol/B3: 2.55172
  Sterimol/B4: 3.44272  Sterimol/L: 21.7116 
 
 Surface and Volume Properties
  Accessible surface: 557.785  Positive charged surface: 441.363  Negative charged surface: 116.422  Volume: 259.25
  Hydrophobic surface: 430.127  Hydrophilic surface: 127.658
 
 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


MMs02283933
NCID-ZINC01641922