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PUBCHEM-ZINC06158208

 MMsINC code: MMs03569222
Type: Ionized
Formula: C6H11ClNO3+
SMILES:   ClC1C2OC(CO2)C(O)C1[NH3+]
InChI:   InChI=1/C6H10ClNO3/c7-3-4(8)5(9)2-1-10-6(3)11-2/h2-6,9H,1,8H2/p+1/t2-,3-,4+,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.611 g/mol  logS: -0.28394  SlogP: -1.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269385  Sterimol/B1: 2.31206  Sterimol/B2: 4.01814  Sterimol/B3: 4.23154
  Sterimol/B4: 4.30423  Sterimol/L: 8.93234 
 
 Surface and Volume Properties
  Accessible surface: 324.332  Positive charged surface: 230.406  Negative charged surface: 93.9255  Volume: 147.875
  Hydrophobic surface: 133.428  Hydrophilic surface: 190.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03569221
PUBCHEM-ZINC06158208