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IBS-ZINC02128954

MMsINC code: MMs01792176

Type: Neutral
Formula: C18H21N3O7
SMILES:   O=C1N(C(CC(C)C)C(=O)NC(CC(O)=O)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C18H21N3O7/c1-9(2)7-13(15(24)19-12(17(26)27)8-14(22)23)21-16(25)10-5-3-4-6-11(10)20-18(21)28/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,28)(H,22,23)(H,26,27)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.38 g/mol  logS: -3.4375  SlogP: 1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211299  Sterimol/B1: 2.24901  Sterimol/B2: 3.51638  Sterimol/B3: 6.16911
  Sterimol/B4: 7.99008  Sterimol/L: 15.5839 
 
 Surface and Volume Properties
  Accessible surface: 621.22  Positive charged surface: 370.14  Negative charged surface: 251.08  Volume: 345
  Hydrophobic surface: 321.036  Hydrophilic surface: 300.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01792177
IBS-ZINC02128954