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ACROSORGANICS-ZINC04262385

 MMsINC code: MMs00017471
Type: Neutral
Formula: C6H11ClO
SMILES:   ClCC(=O)C(C)(C)C
InChI:   InChI=1/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.606 g/mol  logS: -1.29984  SlogP: 1.8404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.4504  Sterimol/B1: 2.68201  Sterimol/B2: 3.62341  Sterimol/B3: 3.6249
  Sterimol/B4: 4.09309  Sterimol/L: 9.62431 
 
 Surface and Volume Properties
  Accessible surface: 312.136  Positive charged surface: 166.71  Negative charged surface: 145.426  Volume: 135.75
  Hydrophobic surface: 162.254  Hydrophilic surface: 149.882
 
 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.