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ASINEX-ZINC04535632

 MMsINC code: MMs00349259
Type: Tautomer
Formula: C17H22N2O4
SMILES:   O=C1C(C(=O)C)C(N(CCNCCO)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/h3-6,14-15,18,20H,7-10H2,1-2H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.03872  SlogP: 0.33002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13448  Sterimol/B1: 2.01532  Sterimol/B2: 3.09603  Sterimol/B3: 4.43205
  Sterimol/B4: 9.8458  Sterimol/L: 14.353 
 
 Surface and Volume Properties
  Accessible surface: 548.488  Positive charged surface: 376.143  Negative charged surface: 172.345  Volume: 306
  Hydrophobic surface: 371.213  Hydrophilic surface: 177.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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