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PUBCHEM-ZINC03650685

 MMsINC code: MMs03033924
Type: Neutral
Formula: C17H21NO4
SMILES:   Oc1cc(cc(O)c1)C(O)CNC(C)(C)c1ccc(O)cc1
InChI:   InChI=1/C17H21NO4/c1-17(2,12-3-5-13(19)6-4-12)18-10-16(22)11-7-14(20)9-15(21)8-11/h3-9,16,18-22H,10H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -2.25931  SlogP: 2.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960372  Sterimol/B1: 2.12863  Sterimol/B2: 3.89222  Sterimol/B3: 3.98842
  Sterimol/B4: 5.74611  Sterimol/L: 16.8626 
 
 Surface and Volume Properties
  Accessible surface: 562.177  Positive charged surface: 344.826  Negative charged surface: 217.351  Volume: 298
  Hydrophobic surface: 330.782  Hydrophilic surface: 231.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03033925
PUBCHEM-ZINC03650685