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ASINEX-ZINC01557549

MMsINC code: MMs00255270

Type: Neutral
Formula: C17H24N2O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(NC)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -2.88192  SlogP: 1.7331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0693871  Sterimol/B1: 2.14949  Sterimol/B2: 3.5287  Sterimol/B3: 3.99135
  Sterimol/B4: 13.141  Sterimol/L: 15.8103 
 
 Surface and Volume Properties
  Accessible surface: 662.959  Positive charged surface: 469.589  Negative charged surface: 193.37  Volume: 327.875
  Hydrophobic surface: 489.358  Hydrophilic surface: 173.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.