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PUBCHEM-ZINC05133376

 MMsINC code: MMs03208289
Type: Neutral
Formula: C8H9ClN2O3
SMILES:   ClC=1CCC2N(C(=O)C2N)C=1C(O)=O
InChI:   InChI=1/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.624 g/mol  logS: -1.12789  SlogP: -0.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136352  Sterimol/B1: 2.83087  Sterimol/B2: 2.85148  Sterimol/B3: 3.44706
  Sterimol/B4: 6.09926  Sterimol/L: 10.4612 
 
 Surface and Volume Properties
  Accessible surface: 368.804  Positive charged surface: 186.678  Negative charged surface: 141.702  Volume: 172.5
  Hydrophobic surface: 182.811  Hydrophilic surface: 185.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03208290
PUBCHEM-ZINC05133376