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PUBCHEM-ZINC06494778

 MMsINC code: MMs03767489
Type: Ionized
Formula: C5H6ClN2O4-
SMILES:   ClC1=NOC(C(N)C(=O)[O-])C1O
InChI:   InChI=1/C5H7ClN2O4/c6-4-2(9)3(12-8-4)1(7)5(10)11/h1-3,9H,7H2,(H,10,11)/p-1/t1-,2-,3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.566 g/mol  logS: -0.86463  SlogP: -2.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180819  Sterimol/B1: 2.61063  Sterimol/B2: 3.20575  Sterimol/B3: 3.75842
  Sterimol/B4: 4.27159  Sterimol/L: 10.2581 
 
 Surface and Volume Properties
  Accessible surface: 328.829  Positive charged surface: 125.431  Negative charged surface: 203.398  Volume: 142.125
  Hydrophobic surface: 45.5404  Hydrophilic surface: 283.2886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03767488
PUBCHEM-ZINC06494778