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PUBCHEM-ZINC05888206

 MMsINC code: MMs03430212
Type: Ionized
Formula: C7H10ClN2O2+
SMILES:   ClC(Cc1[nH+]c[nH]c1)C(OC)=O
InChI:   InChI=1/C7H9ClN2O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.622 g/mol  logS: -1.32611  SlogP: 0.57157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602901  Sterimol/B1: 2.36072  Sterimol/B2: 3.70502  Sterimol/B3: 3.71015
  Sterimol/B4: 4.19296  Sterimol/L: 12.3778 
 
 Surface and Volume Properties
  Accessible surface: 382.224  Positive charged surface: 293.172  Negative charged surface: 89.0518  Volume: 167
  Hydrophobic surface: 187.204  Hydrophilic surface: 195.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03430211
PUBCHEM-ZINC05888206