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CHEMDIV-ZINC04920414

 MMsINC code: MMs00967531
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCC2Oc3c(OC2)cccc3)cc1
InChI:   InChI=1/C20H17ClN2O5/c21-11-5-6-15-13(7-11)14(19(23-15)20(25)26)8-18(24)22-9-12-10-27-16-3-1-2-4-17(16)28-12/h1-7,12,23H,8-10H2,(H,22,24)(H,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -4.78293  SlogP: 3.01817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519296  Sterimol/B1: 2.76261  Sterimol/B2: 4.51348  Sterimol/B3: 5.78186
  Sterimol/B4: 6.93975  Sterimol/L: 18.3674 
 
 Surface and Volume Properties
  Accessible surface: 658.231  Positive charged surface: 369.821  Negative charged surface: 285.082  Volume: 349.625
  Hydrophobic surface: 492.69  Hydrophilic surface: 165.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00967532
CHEMDIV-ZINC04920414