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IFLAB-ZINC00952237

 MMsINC code: MMs01981943
Type: Neutral
Formula: C23H18N2O4
SMILES:   O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)C(O)=O)CC
InChI:   InChI=1/C23H18N2O4/c1-2-29-23(28)19-13-24-20-17-6-4-3-5-14(17)9-12-18(20)21(19)25-16-10-7-15(8-11-16)22(26)27/h3-13H,2H2,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -6.14996  SlogP: 5.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121423  Sterimol/B1: 2.24154  Sterimol/B2: 3.86701  Sterimol/B3: 4.59974
  Sterimol/B4: 11.9818  Sterimol/L: 15.1816 
 
 Surface and Volume Properties
  Accessible surface: 644.792  Positive charged surface: 400.779  Negative charged surface: 231.268  Volume: 359.5
  Hydrophobic surface: 476.058  Hydrophilic surface: 168.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01981944
IFLAB-ZINC00952237