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CHEMBRIDGE-ZINC04873316

 MMsINC code: MMs00808322
Type: Neutral
Formula: C13H12ClNO5
SMILES:   Clc1ccc(NC(=O)\C=C/C(O)=O)cc1C(OCC)=O
InChI:   InChI=1/C13H12ClNO5/c1-2-20-13(19)9-7-8(3-4-10(9)14)15-11(16)5-6-12(17)18/h3-7H,2H2,1H3,(H,15,16)(H,17,18)/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.694 g/mol  logS: -3.53186  SlogP: 2.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920812  Sterimol/B1: 2.09685  Sterimol/B2: 3.21156  Sterimol/B3: 4.1085
  Sterimol/B4: 9.12747  Sterimol/L: 12.9999 
 
 Surface and Volume Properties
  Accessible surface: 526.066  Positive charged surface: 291.582  Negative charged surface: 234.485  Volume: 254.125
  Hydrophobic surface: 344.233  Hydrophilic surface: 181.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00808323
CHEMBRIDGE-ZINC04873316