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ASINEX-ZINC04748171

 MMsINC code: MMs00369177
Type: Ionized
Formula: C19H21N2O6-
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)C(OCC)=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H22N2O6/c1-2-27-19(26)13-7-9-20(10-8-13)15-11-16(22)21(17(15)23)14-5-3-12(4-6-14)18(24)25/h3-6,13,15H,2,7-11H2,1H3,(H,24,25)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.385 g/mol  logS: -3.07103  SlogP: -0.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257253  Sterimol/B1: 2.90788  Sterimol/B2: 3.92464  Sterimol/B3: 4.36493
  Sterimol/B4: 4.55703  Sterimol/L: 21.5292 
 
 Surface and Volume Properties
  Accessible surface: 625.966  Positive charged surface: 391.303  Negative charged surface: 234.662  Volume: 337.25
  Hydrophobic surface: 417.403  Hydrophilic surface: 208.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00369176
ASINEX-ZINC04748171