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ACROSORGANICS-ZINC02041094

 MMsINC code: MMs00012734
Type: Neutral
Formula: C6H14O
SMILES:   OC(CC(C)C)C
InChI:   InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.27463  SlogP: 1.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201404  Sterimol/B1: 2.35568  Sterimol/B2: 3.14065  Sterimol/B3: 3.2116
  Sterimol/B4: 4.38528  Sterimol/L: 9.677 
 
 Surface and Volume Properties
  Accessible surface: 308.929  Positive charged surface: 227.864  Negative charged surface: 81.0653  Volume: 125.75
  Hydrophobic surface: 202.597  Hydrophilic surface: 106.332
 
 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.