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ACROSORGANICS-ZINC04528617

 MMsINC code: MMs00018365
Type: Neutral
Formula: C7H16O
SMILES:   OC(CC(C)(C)C)C
InChI:   InChI=1/C7H16O/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.78985  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291383  Sterimol/B1: 2.82428  Sterimol/B2: 3.0679  Sterimol/B3: 3.58021
  Sterimol/B4: 4.08073  Sterimol/L: 9.69867 
 
 Surface and Volume Properties
  Accessible surface: 319.093  Positive charged surface: 238.306  Negative charged surface: 80.7871  Volume: 141.5
  Hydrophobic surface: 214.436  Hydrophilic surface: 104.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.