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ACROSORGANICS-ZINC01622056

 MMsINC code: MMs00009939
Type: Neutral
Formula: C7H16O
SMILES:   OC(CC)(CC)CC
InChI:   InChI=1/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -0.97494  SlogP: 1.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287998  Sterimol/B1: 2.15047  Sterimol/B2: 3.16121  Sterimol/B3: 3.17786
  Sterimol/B4: 6.74711  Sterimol/L: 8.80514 
 
 Surface and Volume Properties
  Accessible surface: 314.352  Positive charged surface: 228.537  Negative charged surface: 85.815  Volume: 141
  Hydrophobic surface: 224.206  Hydrophilic surface: 90.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.