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PUBCHEM-ZINC06031615

 MMsINC code: MMs03504202
Type: Ionized
Formula: C16H17ClNO6-
SMILES:   Clc1cc(C(=O)NC(C(C)C)C(=O)[O-])c(O)c2c1CC(OC2=O)C
InChI:   InChI=1/C16H18ClNO6/c1-6(2)12(15(21)22)18-14(20)9-5-10(17)8-4-7(3)24-16(23)11(8)13(9)19/h5-7,12,19H,4H2,1-3H3,(H,18,20)(H,21,22)/p-1/t7-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.766 g/mol  logS: -3.7832  SlogP: 0.65127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582301  Sterimol/B1: 4.09027  Sterimol/B2: 4.16398  Sterimol/B3: 4.7426
  Sterimol/B4: 5.05378  Sterimol/L: 16.6338 
 
 Surface and Volume Properties
  Accessible surface: 559.397  Positive charged surface: 299.717  Negative charged surface: 259.68  Volume: 303.875
  Hydrophobic surface: 323.688  Hydrophilic surface: 235.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03504201
PUBCHEM-ZINC06031615