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ACROSORGANICS-ZINC01598473

 MMsINC code: MMs00009753
Type: Neutral
Formula: C6H14O
SMILES:   OC(C(CC)C)C
InChI:   InChI=1/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.96118  SlogP: 1.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170367  Sterimol/B1: 2.54039  Sterimol/B2: 3.27752  Sterimol/B3: 3.52289
  Sterimol/B4: 3.69925  Sterimol/L: 9.72961 
 
 Surface and Volume Properties
  Accessible surface: 295.32  Positive charged surface: 214.192  Negative charged surface: 81.1287  Volume: 124.25
  Hydrophobic surface: 195.288  Hydrophilic surface: 100.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.