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AURORAFEINCHEMIE-ZINC04074119

 MMsINC code: MMs00466867
Type: Neutral
Formula: C23H17NO6
SMILES:   O1c2cc(OCC(=O)NC(C(O)=O)c3ccccc3)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C23H17NO6/c25-20(24-21(22(26)27)14-6-2-1-3-7-14)13-29-15-10-11-17-16-8-4-5-9-18(16)23(28)30-19(17)12-15/h1-12,21H,13H2,(H,24,25)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.39 g/mol  logS: -6.67825  SlogP: 3.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231771  Sterimol/B1: 2.63885  Sterimol/B2: 2.8856  Sterimol/B3: 4.56392
  Sterimol/B4: 6.64729  Sterimol/L: 20.6358 
 
 Surface and Volume Properties
  Accessible surface: 669.99  Positive charged surface: 342.049  Negative charged surface: 317.928  Volume: 361.875
  Hydrophobic surface: 479.085  Hydrophilic surface: 190.905
 
 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


MMs00466868
AURORAFEINCHEMIE-ZINC04074119