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ALFAAESAR-ZINC01712063

 MMsINC code: MMs00022037
Type: Neutral
Formula: C3H6ClNO
SMILES:   ClC(=O)N(C)C
InChI:   InChI=1/C3H6ClNO/c1-5(2)3(4)6/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.03883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.54 g/mol  logS: -0.47836  SlogP: 0.9068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138748  Sterimol/B1: 2.37494  Sterimol/B2: 2.51308  Sterimol/B3: 3.23876
  Sterimol/B4: 4.22711  Sterimol/L: 7.62403 
 
 Surface and Volume Properties
  Accessible surface: 259.848  Positive charged surface: 164.178  Negative charged surface: 95.6696  Volume: 96.25
  Hydrophobic surface: 148.898  Hydrophilic surface: 110.95
 
 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.