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PUBCHEM-ZINC02037796

 MMsINC code: MMs02862192
Type: Neutral
Formula: C8H18O2
SMILES:   O(CC(CC)CC)CCO
InChI:   InChI=1/C8H18O2/c1-3-8(4-2)7-10-6-5-9/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.29183  SlogP: 1.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118299  Sterimol/B1: 2.51996  Sterimol/B2: 2.9421  Sterimol/B3: 3.34736
  Sterimol/B4: 6.38959  Sterimol/L: 10.9092 
 
 Surface and Volume Properties
  Accessible surface: 390.629  Positive charged surface: 313.156  Negative charged surface: 77.4727  Volume: 170.125
  Hydrophobic surface: 291.614  Hydrophilic surface: 99.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.