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PUBCHEM-ZINC04450531

 MMsINC code: MMs03121401
Type: Neutral
Formula: C22H16ClN3O3
SMILES:   Clc1cc(C(Nc2ncccc2)c2ccc(cc2)C(O)=O)c(O)c2ncccc12
InChI:   InChI=1/C22H16ClN3O3/c23-17-12-16(21(27)20-15(17)4-3-11-25-20)19(26-18-5-1-2-10-24-18)13-6-8-14(9-7-13)22(28)29/h1-12,19,27H,(H,24,26)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.841 g/mol  logS: -4.70054  SlogP: 4.984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209255  Sterimol/B1: 2.80331  Sterimol/B2: 3.4759  Sterimol/B3: 6.59503
  Sterimol/B4: 10.2134  Sterimol/L: 14.5545 
 
 Surface and Volume Properties
  Accessible surface: 627.865  Positive charged surface: 346.835  Negative charged surface: 275.944  Volume: 359.75
  Hydrophobic surface: 453.889  Hydrophilic surface: 173.976
 
 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


MMs03121402
PUBCHEM-ZINC04450531