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NCID-ZINC01659967

 MMsINC code: MMs02297439
Type: Neutral
Formula: C5H9ClO
SMILES:   ClC(C(=O)C)(C)C
InChI:   InChI=1/C5H9ClO/c1-4(7)5(2,3)6/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.579 g/mol  logS: -1.34895  SlogP: 2.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267426  Sterimol/B1: 3.27708  Sterimol/B2: 3.35066  Sterimol/B3: 3.69084
  Sterimol/B4: 4.03872  Sterimol/L: 8.3405 
 
 Surface and Volume Properties
  Accessible surface: 280.975  Positive charged surface: 145.585  Negative charged surface: 135.39  Volume: 117.75
  Hydrophobic surface: 164.273  Hydrophilic surface: 116.702
 
 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.