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AURORAFEINCHEMIE-ZINC04073665

 MMsINC code: MMs00466516
Type: Neutral
Formula: C22H19N3O5
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C1=O)c1ccccc1C(O)=O)C
InChI:   InChI=1/C22H19N3O5/c1-22-18-13(15-11-12(30-2)7-8-16(15)23-18)9-10-24(22)21(29)25(20(22)28)17-6-4-3-5-14(17)19(26)27/h3-8,11,23H,9-10H2,1-2H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -4.49394  SlogP: 3.42627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121691  Sterimol/B1: 2.2203  Sterimol/B2: 2.95665  Sterimol/B3: 5.65432
  Sterimol/B4: 8.13667  Sterimol/L: 17.9688 
 
 Surface and Volume Properties
  Accessible surface: 625.928  Positive charged surface: 398.238  Negative charged surface: 222.528  Volume: 360.75
  Hydrophobic surface: 462.088  Hydrophilic surface: 163.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00466517
AURORAFEINCHEMIE-ZINC04073665