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COMGENEX-ZINC06713070

 MMsINC code: MMs01192247
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1cc(ccc1)CC(=O)NCc1nc2cc(ccc2n1CCOC)C(O)=O
InChI:   InChI=1/C20H20ClN3O4/c1-28-8-7-24-17-6-5-14(20(26)27)11-16(17)23-18(24)12-22-19(25)10-13-3-2-4-15(21)9-13/h2-6,9,11H,7-8,10,12H2,1H3,(H,22,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.35224  SlogP: 3.42597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421318  Sterimol/B1: 2.415  Sterimol/B2: 2.46898  Sterimol/B3: 4.32261
  Sterimol/B4: 9.91579  Sterimol/L: 19.9163 
 
 Surface and Volume Properties
  Accessible surface: 683.042  Positive charged surface: 406.78  Negative charged surface: 276.262  Volume: 364.75
  Hydrophobic surface: 507.717  Hydrophilic surface: 175.325
 
 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


MMs01192248
COMGENEX-ZINC06713070