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AURORAFEINCHEMIE-ZINC05324781

 MMsINC code: MMs00473850
Type: Neutral
Formula: C23H19N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(Cc3ccccc3)C(O)=O)ccc1)cccc2
InChI:   InChI=1/C23H19N3O4/c27-22(28)19(13-15-7-2-1-3-8-15)26-23(29)24-17-10-6-9-16(14-17)21-25-18-11-4-5-12-20(18)30-21/h1-12,14,19H,13H2,(H,27,28)(H2,24,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -6.56907  SlogP: 4.31217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147553  Sterimol/B1: 2.60319  Sterimol/B2: 3.10362  Sterimol/B3: 8.4389
  Sterimol/B4: 9.26318  Sterimol/L: 16.3019 
 
 Surface and Volume Properties
  Accessible surface: 691.811  Positive charged surface: 386.375  Negative charged surface: 305.436  Volume: 375.125
  Hydrophobic surface: 521.614  Hydrophilic surface: 170.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00473851
AURORAFEINCHEMIE-ZINC05324781