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ASINEX-ZINC00249108

 MMsINC code: MMs00099137
Type: Neutral
Formula: C20H23NO4
SMILES:   O(CC)c1ccc(NC(=O)C(Cc2ccc(cc2)C)CC(O)=O)cc1
InChI:   InChI=1/C20H23NO4/c1-3-25-18-10-8-17(9-11-18)21-20(24)16(13-19(22)23)12-15-6-4-14(2)5-7-15/h4-11,16H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.90209  SlogP: 3.66579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361744  Sterimol/B1: 2.96199  Sterimol/B2: 3.89921  Sterimol/B3: 3.90163
  Sterimol/B4: 5.75169  Sterimol/L: 20.8161 
 
 Surface and Volume Properties
  Accessible surface: 627.214  Positive charged surface: 392.561  Negative charged surface: 234.653  Volume: 337.75
  Hydrophobic surface: 491.964  Hydrophilic surface: 135.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00099138
ASINEX-ZINC00249108