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PUBCHEM-ZINC05761358

 MMsINC code: MMs03374624
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(C(C)C)C)C
InChI:   InChI=1/C7H16O/c1-5(2)6(3)7(4)8/h5-8H,1-4H3/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313941  Sterimol/B1: 2.55251  Sterimol/B2: 3.4827  Sterimol/B3: 3.81383
  Sterimol/B4: 4.27834  Sterimol/L: 9.63729 
 
 Surface and Volume Properties
  Accessible surface: 311.908  Positive charged surface: 219.643  Negative charged surface: 92.2647  Volume: 141.125
  Hydrophobic surface: 196.118  Hydrophilic surface: 115.79
 
 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.