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APOLLO-ZINC01765579

 MMsINC code: MMs00050023
Type: Neutral
Formula: C7H14O
SMILES:   O=C(C(C)(C)C)CC
InChI:   InChI=1/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -0.74369  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278632  Sterimol/B1: 3.16967  Sterimol/B2: 3.43642  Sterimol/B3: 3.6243
  Sterimol/B4: 3.62496  Sterimol/L: 9.66667 
 
 Surface and Volume Properties
  Accessible surface: 309.784  Positive charged surface: 216.288  Negative charged surface: 93.4964  Volume: 137
  Hydrophobic surface: 217.966  Hydrophilic surface: 91.818
 
 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.