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PUBCHEM-ZINC05820705

 MMsINC code: MMs03399678
Type: Neutral
Formula: C8H18O3
SMILES:   O(CC(O)CO)CCCCC
InChI:   InChI=1/C8H18O3/c1-2-3-4-5-11-7-8(10)6-9/h8-10H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.88752  SlogP: 0.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412167  Sterimol/B1: 2.62199  Sterimol/B2: 2.64494  Sterimol/B3: 2.93494
  Sterimol/B4: 3.63022  Sterimol/L: 15.5097 
 
 Surface and Volume Properties
  Accessible surface: 418.057  Positive charged surface: 335.831  Negative charged surface: 82.2265  Volume: 179.375
  Hydrophobic surface: 290.466  Hydrophilic surface: 127.591
 
 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.