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PUBCHEM-ZINC06068956

 MMsINC code: MMs03521867
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCC(O)=O)c1C
InChI:   InChI=1/C21H19ClN2O5/c1-12-16(10-19(25)23-11-20(26)27)17-9-15(29-2)7-8-18(17)24(12)21(28)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.0255  SlogP: 3.04349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820266  Sterimol/B1: 2.16664  Sterimol/B2: 4.07635  Sterimol/B3: 4.33688
  Sterimol/B4: 10.8444  Sterimol/L: 19.0094 
 
 Surface and Volume Properties
  Accessible surface: 677.842  Positive charged surface: 375.702  Negative charged surface: 299.381  Volume: 369.625
  Hydrophobic surface: 493.575  Hydrophilic surface: 184.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03521868
PUBCHEM-ZINC06068956