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CHEMBRIDGE-ZINC04820637

 MMsINC code: MMs00792814
Type: Neutral
Formula: C22H20ClNO5
SMILES:   Clc1c2NC(C3C(c2c(cc1)C(O)=O)C=CC3)c1ccc(OCC(OC)=O)cc1
InChI:   InChI=1/C22H20ClNO5/c1-28-18(25)11-29-13-7-5-12(6-8-13)20-15-4-2-3-14(15)19-16(22(26)27)9-10-17(23)21(19)24-20/h2-3,5-10,14-15,20,24H,4,11H2,1H3,(H,26,27)/t14-,15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.857 g/mol  logS: -4.78282  SlogP: 4.512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493721  Sterimol/B1: 2.613  Sterimol/B2: 4.89015  Sterimol/B3: 5.58806
  Sterimol/B4: 5.78476  Sterimol/L: 19.3737 
 
 Surface and Volume Properties
  Accessible surface: 651.817  Positive charged surface: 378.539  Negative charged surface: 273.278  Volume: 369.375
  Hydrophobic surface: 482.15  Hydrophilic surface: 169.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00792815
CHEMBRIDGE-ZINC04820637