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ASINEX-ZINC04540483

 MMsINC code: MMs00350606
Type: Tautomer
Formula: C19H25NO4
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCCOC)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H25NO4/c1-12(2)14-6-8-15(9-7-14)17-16(13(3)21)18(22)19(23)20(17)10-5-11-24-4/h6-9,12,17,21H,5,10-11H2,1-4H3/b16-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.95083  SlogP: 3.2264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121218  Sterimol/B1: 2.20355  Sterimol/B2: 3.93759  Sterimol/B3: 4.30314
  Sterimol/B4: 10.8039  Sterimol/L: 16.1064 
 
 Surface and Volume Properties
  Accessible surface: 613.254  Positive charged surface: 434.158  Negative charged surface: 179.095  Volume: 335.75
  Hydrophobic surface: 460.768  Hydrophilic surface: 152.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00350604
ASINEX-ZINC04540483