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ACROSORGANICS-ZINC01653137

 MMsINC code: MMs00010280
Type: Neutral
Formula: C7H14O
SMILES:   O=C(C(C)C)C(C)C
InChI:   InChI=1/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -0.74369  SlogP: 1.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200562  Sterimol/B1: 2.18192  Sterimol/B2: 2.20392  Sterimol/B3: 3.9631
  Sterimol/B4: 4.69062  Sterimol/L: 9.40524 
 
 Surface and Volume Properties
  Accessible surface: 318.324  Positive charged surface: 218.774  Negative charged surface: 99.55  Volume: 136.625
  Hydrophobic surface: 219.335  Hydrophilic surface: 98.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.