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NCID-ZINC01656313

 MMsINC code: MMs02294819
Type: Neutral
Formula: C8H18O3
SMILES:   O(CC(O)CCOCC)CC
InChI:   InChI=1/C8H18O3/c1-3-10-6-5-8(9)7-11-4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.52947  SlogP: 0.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426311  Sterimol/B1: 2.39937  Sterimol/B2: 2.94518  Sterimol/B3: 3.0018
  Sterimol/B4: 3.82699  Sterimol/L: 15.7169 
 
 Surface and Volume Properties
  Accessible surface: 429.299  Positive charged surface: 347.802  Negative charged surface: 81.4971  Volume: 179.5
  Hydrophobic surface: 328.221  Hydrophilic surface: 101.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.