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PUBCHEM-ZINC02519010

 MMsINC code: MMs02891857
Type: Neutral
Formula: C4H8ClNO2
SMILES:   ClCCOC(=O)NC
InChI:   InChI=1/C4H8ClNO2/c1-6-4(7)8-3-2-5/h2-3H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.566 g/mol  logS: -0.60521  SlogP: 0.5812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580922  Sterimol/B1: 2.60837  Sterimol/B2: 3.11896  Sterimol/B3: 3.2175
  Sterimol/B4: 3.49029  Sterimol/L: 10.6616 
 
 Surface and Volume Properties
  Accessible surface: 319.711  Positive charged surface: 220.868  Negative charged surface: 98.8424  Volume: 120.75
  Hydrophobic surface: 179.029  Hydrophilic surface: 140.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.