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BACHEM-ZINC01713580

 MMsINC code: MMs00482573
Type: Neutral
Formula: C4H8ClNO2
SMILES:   ClCC(N)C(OC)=O
InChI:   InChI=1/C4H8ClNO2/c1-8-4(7)3(6)2-5/h3H,2,6H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.566 g/mol  logS: -0.45535  SlogP: -0.2745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109418  Sterimol/B1: 2.92649  Sterimol/B2: 2.95698  Sterimol/B3: 3.30896
  Sterimol/B4: 3.46916  Sterimol/L: 10.2714 
 
 Surface and Volume Properties
  Accessible surface: 307.384  Positive charged surface: 196.816  Negative charged surface: 110.569  Volume: 120.25
  Hydrophobic surface: 151.473  Hydrophilic surface: 155.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.