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ALFAAESAR-ZINC05225723

 MMsINC code: MMs00025498
Type: Neutral
Formula: C4H8ClNO
SMILES:   ClC(CC)C(=O)N
InChI:   InChI=1/C4H8ClNO/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H2,6,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -1.16336  SlogP: 0.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15183  Sterimol/B1: 2.51599  Sterimol/B2: 2.56019  Sterimol/B3: 3.50277
  Sterimol/B4: 4.29152  Sterimol/L: 9.27716 
 
 Surface and Volume Properties
  Accessible surface: 285.358  Positive charged surface: 158.21  Negative charged surface: 127.148  Volume: 109.5
  Hydrophobic surface: 100.027  Hydrophilic surface: 185.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.