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PUBCHEM-ZINC05821515

 MMsINC code: MMs03400549
Type: Neutral
Formula: C10H22O3
SMILES:   O(C(COCC(O)C)C)CCCC
InChI:   InChI=1/C10H22O3/c1-4-5-6-13-10(3)8-12-7-9(2)11/h9-11H,4-8H2,1-3H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.3719  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606044  Sterimol/B1: 2.27881  Sterimol/B2: 3.06442  Sterimol/B3: 3.45707
  Sterimol/B4: 6.33208  Sterimol/L: 15.2885 
 
 Surface and Volume Properties
  Accessible surface: 476.691  Positive charged surface: 376.21  Negative charged surface: 100.481  Volume: 213.875
  Hydrophobic surface: 359.529  Hydrophilic surface: 117.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.