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PUBCHEM-ZINC05133395

 MMsINC code: MMs03208316
Type: Neutral
Formula: C5H6ClNO3
SMILES:   ClN1C(CCC1=O)C(O)=O
InChI:   InChI=1/C5H6ClNO3/c6-7-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,9,10)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.56 g/mol  logS: -0.76269  SlogP: 0.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268096  Sterimol/B1: 2.25234  Sterimol/B2: 2.60577  Sterimol/B3: 3.67058
  Sterimol/B4: 6.07946  Sterimol/L: 9.09647 
 
 Surface and Volume Properties
  Accessible surface: 309.749  Positive charged surface: 142.911  Negative charged surface: 166.838  Volume: 127.875
  Hydrophobic surface: 177.523  Hydrophilic surface: 132.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03208317
PUBCHEM-ZINC05133395