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ACROSORGANICS-ZINC00391895

 MMsINC code: MMs00007343
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)C(C)(C)C)CC
InChI:   InChI=1/C7H14O2/c1-5-9-6(8)7(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.93859  SlogP: 1.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182412  Sterimol/B1: 2.74699  Sterimol/B2: 3.6246  Sterimol/B3: 3.62466
  Sterimol/B4: 3.99182  Sterimol/L: 10.8793 
 
 Surface and Volume Properties
  Accessible surface: 343.807  Positive charged surface: 243.704  Negative charged surface: 100.103  Volume: 146.125
  Hydrophobic surface: 240.219  Hydrophilic surface: 103.588
 
 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.