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ASINEX-ZINC00667363

 MMsINC code: MMs00147210
Type: Neutral
Formula: C19H23NO6
SMILES:   o1c(cc(C(=O)NC(C(C)C)C(O)=O)c1C)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H23NO6/c1-10(2)17(19(22)23)20-18(21)13-9-15(26-11(13)3)12-6-7-14(24-4)16(8-12)25-5/h6-10,17H,1-5H3,(H,20,21)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -4.66558  SlogP: 3.11122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03389  Sterimol/B1: 2.22178  Sterimol/B2: 2.62919  Sterimol/B3: 4.38374
  Sterimol/B4: 8.6633  Sterimol/L: 17.3632 
 
 Surface and Volume Properties
  Accessible surface: 637.257  Positive charged surface: 442.305  Negative charged surface: 194.952  Volume: 341.25
  Hydrophobic surface: 477.63  Hydrophilic surface: 159.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00147211
ASINEX-ZINC00667363