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IBS-ZINC04935393

 MMsINC code: MMs01907855
Type: Neutral
Formula: C21H18N2O5
SMILES:   O=C\1N(c2c(cc(cc2C)C)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H18N2O5/c1-11-8-12(2)17(13(3)9-11)23-19(25)16(18(24)22-21(23)28)10-14-4-6-15(7-5-14)20(26)27/h4-10H,1-3H3,(H,26,27)(H,22,24,28)/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -5.29323  SlogP: 2.97646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195909  Sterimol/B1: 2.94905  Sterimol/B2: 4.26505  Sterimol/B3: 5.12228
  Sterimol/B4: 9.50377  Sterimol/L: 14.63 
 
 Surface and Volume Properties
  Accessible surface: 603.528  Positive charged surface: 334.53  Negative charged surface: 268.998  Volume: 344.875
  Hydrophobic surface: 399.702  Hydrophilic surface: 203.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01907856
IBS-ZINC04935393