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CHEMDIV-ZINC02461800

 MMsINC code: MMs00877453
Type: Neutral
Formula: C20H19ClN2O5
SMILES:   Clc1cc(N(C(=O)Cc2c3c([nH]c2C(O)=O)cccc3)C)c(OC)cc1OC
InChI:   InChI=1/C20H19ClN2O5/c1-23(15-9-13(21)16(27-2)10-17(15)28-3)18(24)8-12-11-6-4-5-7-14(11)22-19(12)20(25)26/h4-7,9-10,22H,8H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.834 g/mol  logS: -4.55762  SlogP: 3.74217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132474  Sterimol/B1: 1.969  Sterimol/B2: 6.05077  Sterimol/B3: 6.27178
  Sterimol/B4: 6.72072  Sterimol/L: 16.5288 
 
 Surface and Volume Properties
  Accessible surface: 644.83  Positive charged surface: 418.597  Negative charged surface: 222.549  Volume: 359.5
  Hydrophobic surface: 518.561  Hydrophilic surface: 126.269
 
 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


MMs00877454
CHEMDIV-ZINC02461800