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PUBCHEM-ZINC06020854

 MMsINC code: MMs03496037
Type: Neutral
Formula: C10H22O3
SMILES:   O(C(C)(C)C)CC(OCCCO)C
InChI:   InChI=1/C10H22O3/c1-9(12-7-5-6-11)8-13-10(2,3)4/h9,11H,5-8H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.18389  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941859  Sterimol/B1: 2.28484  Sterimol/B2: 2.96002  Sterimol/B3: 3.99097
  Sterimol/B4: 6.11137  Sterimol/L: 14.272 
 
 Surface and Volume Properties
  Accessible surface: 455.618  Positive charged surface: 353.626  Negative charged surface: 101.992  Volume: 214
  Hydrophobic surface: 326.229  Hydrophilic surface: 129.389
 
 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.