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PUBCHEM-ZINC05641276

 MMsINC code: MMs03332440
Type: Neutral
Formula: C8H16O4
SMILES:   O(C(=O)C(O)C)CCCCCO
InChI:   InChI=1/C8H16O4/c1-7(10)8(11)12-6-4-2-3-5-9/h7,9-10H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.52615  SlogP: 0.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369052  Sterimol/B1: 2.21306  Sterimol/B2: 2.54908  Sterimol/B3: 3.35578
  Sterimol/B4: 4.67279  Sterimol/L: 15.1732 
 
 Surface and Volume Properties
  Accessible surface: 421.51  Positive charged surface: 317.121  Negative charged surface: 104.389  Volume: 178
  Hydrophobic surface: 257.888  Hydrophilic surface: 163.622
 
 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: no related molecules available.