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NCID-ZINC01755959

 MMsINC code: MMs02364604
Type: Neutral
Formula: C6H14O2
SMILES:   O(C(C)C)CCCO
InChI:   InChI=1/C6H14O2/c1-6(2)8-5-3-4-7/h6-7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.96368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.38683  SlogP: 0.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792864  Sterimol/B1: 2.23681  Sterimol/B2: 2.78257  Sterimol/B3: 3.04044
  Sterimol/B4: 4.88623  Sterimol/L: 11.6668 
 
 Surface and Volume Properties
  Accessible surface: 340.193  Positive charged surface: 263.2  Negative charged surface: 76.9928  Volume: 136.125
  Hydrophobic surface: 235.775  Hydrophilic surface: 104.418
 
 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.