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PUBCHEM-ZINC02039456

 MMsINC code: MMs02862576
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9018 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: 0.0911245  Sterimol/B1: 2.33558  Sterimol/B2: 2.87694  Sterimol/B3: 3.4921
  Sterimol/B4: 7.69874  Sterimol/L: 13.2739 
 
 Surface and Volume Properties
  Accessible surface: 451.136  Positive charged surface: 368.204  Negative charged surface: 82.9318  Volume: 205.625
  Hydrophobic surface: 352.782  Hydrophilic surface: 98.354
 
 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.