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ENAMINE-ZINC06905889

 MMsINC code: MMs01712236
Type: Neutral
Formula: C19H23NO4
SMILES:   O(CC(O)CNCc1ccc(OC)cc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H23NO4/c1-14(21)16-5-9-19(10-6-16)24-13-17(22)12-20-11-15-3-7-18(23-2)8-4-15/h3-10,17,20,22H,11-13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.13021  SlogP: 2.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285228  Sterimol/B1: 2.5027  Sterimol/B2: 2.9939  Sterimol/B3: 4.37691
  Sterimol/B4: 5.6347  Sterimol/L: 22.5912 
 
 Surface and Volume Properties
  Accessible surface: 644.453  Positive charged surface: 430.892  Negative charged surface: 213.561  Volume: 330.125
  Hydrophobic surface: 522.552  Hydrophilic surface: 121.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01712237
ENAMINE-ZINC06905889