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APOLLO-ZINC00162337

 MMsINC code: MMs00046623
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(CO)(C)C)(C)C
InChI:   InChI=1/C7H16O2/c1-6(2,5-8)7(3,4)9/h8-9H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.44519  SlogP: 0.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.574975  Sterimol/B1: 2.37495  Sterimol/B2: 2.47758  Sterimol/B3: 4.18411
  Sterimol/B4: 4.87429  Sterimol/L: 8.37656 
 
 Surface and Volume Properties
  Accessible surface: 318.04  Positive charged surface: 227.661  Negative charged surface: 90.3796  Volume: 146.375
  Hydrophobic surface: 170.479  Hydrophilic surface: 147.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.