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ENAMINE-ZINC03450344

 MMsINC code: MMs01450047
Type: Neutral
Formula: C17H23N3O6
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(OCC(=O)NC(=O)N)=O
InChI:   InChI=1/C17H23N3O6/c1-4-25-12-8-6-5-7-11(12)15(22)20-14(10(2)3)16(23)26-9-13(21)19-17(18)24/h5-8,10,14H,4,9H2,1-3H3,(H,20,22)(H3,18,19,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.386 g/mol  logS: -3.55461  SlogP: 0.5778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509396  Sterimol/B1: 2.10387  Sterimol/B2: 2.36859  Sterimol/B3: 5.49891
  Sterimol/B4: 8.28948  Sterimol/L: 19.289 
 
 Surface and Volume Properties
  Accessible surface: 641.129  Positive charged surface: 432.063  Negative charged surface: 209.067  Volume: 337.25
  Hydrophobic surface: 377.096  Hydrophilic surface: 264.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.