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IBS-ZINC06645428

 MMsINC code: MMs01958843
Type: Neutral
Formula: C23H16N2O4
SMILES:   O(CC(O)=O)c1ccc2n3c4c(nccc4c2c1CC=C)-c1c(cccc1)C3=O
InChI:   InChI=1/C23H16N2O4/c1-2-5-15-18(29-12-19(26)27)9-8-17-20(15)16-10-11-24-21-13-6-3-4-7-14(13)23(28)25(17)22(16)21/h2-4,6-11H,1,5,12H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.391 g/mol  logS: -6.2666  SlogP: 4.05027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217547  Sterimol/B1: 2.097  Sterimol/B2: 2.44873  Sterimol/B3: 3.77462
  Sterimol/B4: 8.42921  Sterimol/L: 18.4925 
 
 Surface and Volume Properties
  Accessible surface: 603.689  Positive charged surface: 343.556  Negative charged surface: 245.057  Volume: 350.25
  Hydrophobic surface: 409.064  Hydrophilic surface: 194.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01958844
IBS-ZINC06645428