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ASINEX-ZINC04540483

 MMsINC code: MMs00350605
Type: Tautomer
Formula: C19H25NO4
SMILES:   OC1=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/h6-9,12,17,22H,5,10-11H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0412 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: 0.14847  Sterimol/B1: 2.14585  Sterimol/B2: 3.828  Sterimol/B3: 4.45928
  Sterimol/B4: 9.92034  Sterimol/L: 16.0962 
 
 Surface and Volume Properties
  Accessible surface: 604.38  Positive charged surface: 423.374  Negative charged surface: 181.006  Volume: 335.125
  Hydrophobic surface: 440.048  Hydrophilic surface: 164.332
 
 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