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ENAMINE-ZINC03214851

 MMsINC code: MMs01309161
Type: Neutral
Formula: C20H23NO5
SMILES:   O(c1ccc(OCC(=O)NC(CC(C)C)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C20H23NO5/c1-14(2)12-18(20(23)24)21-19(22)13-25-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -4.9458  SlogP: 3.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440856  Sterimol/B1: 1.969  Sterimol/B2: 3.20143  Sterimol/B3: 5.79872
  Sterimol/B4: 6.76391  Sterimol/L: 19.9287 
 
 Surface and Volume Properties
  Accessible surface: 660.9  Positive charged surface: 398.217  Negative charged surface: 262.683  Volume: 348.875
  Hydrophobic surface: 489.652  Hydrophilic surface: 171.248
 
 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


MMs01309162
ENAMINE-ZINC03214851