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ACROSORGANICS-ZINC01609022

 MMsINC code: MMs00009874
Type: Neutral
Formula: C8H18O
SMILES:   OCC(CC(C)(C)C)C
InChI:   InChI=1/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.17963  SlogP: 2.051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241339  Sterimol/B1: 2.03912  Sterimol/B2: 3.25765  Sterimol/B3: 3.46116
  Sterimol/B4: 5.01115  Sterimol/L: 10.5599 
 
 Surface and Volume Properties
  Accessible surface: 337.063  Positive charged surface: 252.365  Negative charged surface: 84.698  Volume: 156.25
  Hydrophobic surface: 222.893  Hydrophilic surface: 114.17
 
 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.