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ASINEX-ZINC00231648

 MMsINC code: MMs00095076
Type: Neutral
Formula: C20H23NO4
SMILES:   O(CC)c1ccc(NC(=O)C(C(C)c2ccccc2)CC(O)=O)cc1
InChI:   InChI=1/C20H23NO4/c1-3-25-17-11-9-16(10-12-17)21-20(24)18(13-19(22)23)14(2)15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3,(H,21,24)(H,22,23)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.94339  SlogP: 3.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694881  Sterimol/B1: 3.56817  Sterimol/B2: 4.4517  Sterimol/B3: 4.78818
  Sterimol/B4: 4.86215  Sterimol/L: 19.2483 
 
 Surface and Volume Properties
  Accessible surface: 615.242  Positive charged surface: 386.409  Negative charged surface: 228.833  Volume: 335.75
  Hydrophobic surface: 471.892  Hydrophilic surface: 143.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00095077
ASINEX-ZINC00231648