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CHEMDIV-ZINC04920256

 MMsINC code: MMs00967450
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C19H17ClN2O5/c1-26-15-6-4-11(8-16(15)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)=89.1143 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: 0.133956  Sterimol/B1: 2.24898  Sterimol/B2: 3.70421  Sterimol/B3: 6.21505
  Sterimol/B4: 8.22425  Sterimol/L: 15.6852 
 
 Surface and Volume Properties
  Accessible surface: 631.378  Positive charged surface: 391.866  Negative charged surface: 235.814  Volume: 340.625
  Hydrophobic surface: 466.24  Hydrophilic surface: 165.138
 
 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


MMs00967451
CHEMDIV-ZINC04920256