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CHEMBLOCK-ZINC01683774

 MMsINC code: MMs00528609
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6131 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: 0.120958  Sterimol/B1: 2.83936  Sterimol/B2: 2.97205  Sterimol/B3: 3.2944
  Sterimol/B4: 3.61474  Sterimol/L: 10.276 
 
 Surface and Volume Properties
  Accessible surface: 308.773  Positive charged surface: 200.21  Negative charged surface: 108.563  Volume: 119.25
  Hydrophobic surface: 150.671  Hydrophilic surface: 158.102
 
 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.