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PUBCHEM-ZINC05820188

 MMsINC code: MMs03399216
Type: Neutral
Formula: C6H14O3
SMILES:   OC(O)(O)CCCCC
InChI:   InChI=1/C6H14O3/c1-2-3-4-5-6(7,8)9/h7-9H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-33.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: -1.16948  SlogP: 0.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090665  Sterimol/B1: 2.77017  Sterimol/B2: 2.88363  Sterimol/B3: 2.97342
  Sterimol/B4: 3.19805  Sterimol/L: 11.4478 
 
 Surface and Volume Properties
  Accessible surface: 338.295  Positive charged surface: 242.413  Negative charged surface: 95.8822  Volume: 139.25
  Hydrophobic surface: 181.493  Hydrophilic surface: 156.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.