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ENAMINE-ZINC06831339

 MMsINC code: MMs01701130
Type: Neutral
Formula: C23H18N2O5
SMILES:   O(c1ccc(N2C(=O)C(Nc3ccc(cc3)C(O)=O)CC2=O)cc1)c1ccccc1
InChI:   InChI=1/C23H18N2O5/c26-21-14-20(24-16-8-6-15(7-9-16)23(28)29)22(27)25(21)17-10-12-19(13-11-17)30-18-4-2-1-3-5-18/h1-13,20,24H,14H2,(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -5.24196  SlogP: 3.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546044  Sterimol/B1: 2.74513  Sterimol/B2: 3.59928  Sterimol/B3: 3.95961
  Sterimol/B4: 9.14368  Sterimol/L: 19.1158 
 
 Surface and Volume Properties
  Accessible surface: 673.552  Positive charged surface: 365.645  Negative charged surface: 307.907  Volume: 367.5
  Hydrophobic surface: 497.75  Hydrophilic surface: 175.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01701131
ENAMINE-ZINC06831339