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ACROSORGANICS-ZINC01587813

 MMsINC code: MMs00009631
Type: Neutral
Formula: C6H14O
SMILES:   O(C(C)(C)C)CC
InChI:   InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.04202  SlogP: 1.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29342  Sterimol/B1: 2.89077  Sterimol/B2: 3.47954  Sterimol/B3: 3.62232
  Sterimol/B4: 3.62593  Sterimol/L: 9.53261 
 
 Surface and Volume Properties
  Accessible surface: 305.509  Positive charged surface: 224.367  Negative charged surface: 81.1426  Volume: 127.75
  Hydrophobic surface: 224.367  Hydrophilic surface: 81.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.