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CHEMDIV-ZINC04920250

 MMsINC code: MMs00967445
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C19H17ClN2O5/c1-26-11-4-6-15(16(8-11)27-2)21-17(23)9-13-12-7-10(20)3-5-14(12)22-18(13)19(24)25/h3-8,22H,9H2,1-2H3,(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -4.66361  SlogP: 3.71787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159412  Sterimol/B1: 2.73898  Sterimol/B2: 2.9213  Sterimol/B3: 6.51769
  Sterimol/B4: 7.97816  Sterimol/L: 15.6451 
 
 Surface and Volume Properties
  Accessible surface: 632.314  Positive charged surface: 391.481  Negative charged surface: 237.508  Volume: 339.625
  Hydrophobic surface: 475.088  Hydrophilic surface: 157.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00967446
CHEMDIV-ZINC04920250