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NCID-ZINC01622106

 MMsINC code: MMs02269922
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(C)C)CC(O)COCC
InChI:   InChI=1/C8H18O3/c1-4-10-5-8(9)6-11-7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.65491  SlogP: 0.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507385  Sterimol/B1: 2.46301  Sterimol/B2: 3.44454  Sterimol/B3: 3.53196
  Sterimol/B4: 3.655  Sterimol/L: 14.3792 
 
 Surface and Volume Properties
  Accessible surface: 421.954  Positive charged surface: 325.853  Negative charged surface: 96.1009  Volume: 179.625
  Hydrophobic surface: 299.465  Hydrophilic surface: 122.489
 
 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.