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NCID-ZINC04879672

 MMsINC code: MMs02411971
Type: Tautomer
Formula: C20H22ClNO7
SMILES:   ClCCCC(=O)NC1C(C(C(OC)=O)C(=O)C(C(OC)=O)C1=O)c1ccccc1
InChI:   InChI=1/C20H22ClNO7/c1-28-19(26)14-13(11-7-4-3-5-8-11)16(22-12(23)9-6-10-21)18(25)15(17(14)24)20(27)29-2/h3-5,7-8,13-16H,6,9-10H2,1-2H3,(H,22,23)/t13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.849 g/mol  logS: -3.45685  SlogP: 1.0042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184517  Sterimol/B1: 2.51304  Sterimol/B2: 3.24026  Sterimol/B3: 6.53283
  Sterimol/B4: 7.76943  Sterimol/L: 16.7082 
 
 Surface and Volume Properties
  Accessible surface: 652.188  Positive charged surface: 419.873  Negative charged surface: 232.315  Volume: 370.375
  Hydrophobic surface: 461.903  Hydrophilic surface: 190.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02411970
NCID-ZINC04879672