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PUBCHEM-ZINC05762386

 MMsINC code: MMs03375752
Type: Neutral
Formula: C5H8ClNO2
SMILES:   ClN1C(COC1=O)(C)C
InChI:   InChI=1/C5H8ClNO2/c1-5(2)3-9-4(8)7(5)6/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.577 g/mol  logS: -1.4144  SlogP: 1.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.602447  Sterimol/B1: 2.36779  Sterimol/B2: 3.68796  Sterimol/B3: 4.39923
  Sterimol/B4: 4.88344  Sterimol/L: 8.31346 
 
 Surface and Volume Properties
  Accessible surface: 297.99  Positive charged surface: 154.603  Negative charged surface: 143.387  Volume: 128.5
  Hydrophobic surface: 195.031  Hydrophilic surface: 102.959
 
 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.