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IBS-ZINC03985237

 MMsINC code: MMs01873470
Type: Neutral
Formula: C20H19N3O6
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)=O)CO)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O6/c24-11-15(19(27)28)21-17(25)16(10-12-6-2-1-3-7-12)23-18(26)13-8-4-5-9-14(13)22-20(23)29/h1-9,15-16,24H,10-11H2,(H,21,25)(H,22,29)(H,27,28)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -3.62715  SlogP: 0.84727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135655  Sterimol/B1: 2.49546  Sterimol/B2: 3.46217  Sterimol/B3: 4.36132
  Sterimol/B4: 9.02341  Sterimol/L: 15.9536 
 
 Surface and Volume Properties
  Accessible surface: 621.063  Positive charged surface: 359.376  Negative charged surface: 261.687  Volume: 349.375
  Hydrophobic surface: 398.544  Hydrophilic surface: 222.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01873471
IBS-ZINC03985237