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AURORAFEINCHEMIE-ZINC02131417

 MMsINC code: MMs00451187
Type: Neutral
Formula: C16H19N3O5
SMILES:   O=C1N(CCC(=O)NC(C(C)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:   InChI=1/C16H19N3O5/c1-9(2)13(15(22)23)18-12(20)7-8-19-14(21)10-5-3-4-6-11(10)17-16(19)24/h3-6,9,13H,7-8H2,1-2H3,(H,17,24)(H,18,20)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -2.61299  SlogP: 1.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457413  Sterimol/B1: 3.29646  Sterimol/B2: 3.36549  Sterimol/B3: 3.79025
  Sterimol/B4: 5.16824  Sterimol/L: 17.3747 
 
 Surface and Volume Properties
  Accessible surface: 559.816  Positive charged surface: 352.969  Negative charged surface: 206.847  Volume: 299.625
  Hydrophobic surface: 318.552  Hydrophilic surface: 241.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00451188
AURORAFEINCHEMIE-ZINC02131417