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PUBCHEM-ZINC02039455

 MMsINC code: MMs02862575
Type: Neutral
Formula: C10H22O2
SMILES:   O(CC(CCCC)CC)CCO
InChI:   InChI=1/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -2.32227  SlogP: 2.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545908  Sterimol/B1: 2.6709  Sterimol/B2: 3.50774  Sterimol/B3: 3.78654
  Sterimol/B4: 4.37164  Sterimol/L: 14.5669 
 
 Surface and Volume Properties
  Accessible surface: 432.363  Positive charged surface: 362.111  Negative charged surface: 70.2529  Volume: 205.75
  Hydrophobic surface: 347.225  Hydrophilic surface: 85.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.