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PUBCHEM-ZINC03581159

 MMsINC code: MMs03016960
Type: Neutral
Formula: C17H23ClN2O5
SMILES:   Clc1cccc(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)c1C(O)=O
InChI:   InChI=1/C17H23ClN2O5/c1-9(2)13(20-16(24)25-17(3,4)5)14(21)19-11-8-6-7-10(18)12(11)15(22)23/h6-9,13H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.833 g/mol  logS: -4.25243  SlogP: 3.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945697  Sterimol/B1: 2.41622  Sterimol/B2: 3.88905  Sterimol/B3: 4.63477
  Sterimol/B4: 7.53377  Sterimol/L: 17.7246 
 
 Surface and Volume Properties
  Accessible surface: 618.702  Positive charged surface: 353.925  Negative charged surface: 264.777  Volume: 339.375
  Hydrophobic surface: 402.742  Hydrophilic surface: 215.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03016961
PUBCHEM-ZINC03581159