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ASINEX-ZINC04535632

 MMsINC code: MMs00349262
Type: Ionized
Formula: C17H23N2O4+
SMILES:   OC1=C(C(=O)C)C(N(CC[NH2+]CCO)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O4/c1-11-3-5-13(6-4-11)15-14(12(2)21)16(22)17(23)19(15)9-7-18-8-10-20/h3-6,15,18,20,22H,7-10H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -2.11599  SlogP: -0.06938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158616  Sterimol/B1: 2.20569  Sterimol/B2: 3.19447  Sterimol/B3: 4.51844
  Sterimol/B4: 9.9939  Sterimol/L: 14.6842 
 
 Surface and Volume Properties
  Accessible surface: 577.828  Positive charged surface: 409.518  Negative charged surface: 168.31  Volume: 311.125
  Hydrophobic surface: 391.44  Hydrophilic surface: 186.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00349257
ASINEX-ZINC04535632