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IFLAB-ZINC04939584

 MMsINC code: MMs02067158
Type: Neutral
Formula: C16H23N3O5
SMILES:   O(CCCNC(CC(=O)Nc1ccc(NC(=O)C)cc1)C(O)=O)C
InChI:   InChI=1/C16H23N3O5/c1-11(20)18-12-4-6-13(7-5-12)19-15(21)10-14(16(22)23)17-8-3-9-24-2/h4-7,14,17H,3,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.376 g/mol  logS: -1.78553  SlogP: 1.0529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296219  Sterimol/B1: 2.28973  Sterimol/B2: 3.5992  Sterimol/B3: 4.20859
  Sterimol/B4: 8.44031  Sterimol/L: 18.2588 
 
 Surface and Volume Properties
  Accessible surface: 632.312  Positive charged surface: 455.03  Negative charged surface: 177.281  Volume: 321.75
  Hydrophobic surface: 441.036  Hydrophilic surface: 191.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.