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PUBCHEM-ZINC06484435

 MMsINC code: MMs03760642
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C)c1ccc(cc1)C(NC(CO)(CO)CO)Cc1ccccc1
InChI:   InChI=1/C19H25NO4/c1-24-17-9-7-16(8-10-17)18(11-15-5-3-2-4-6-15)20-19(12-21,13-22)14-23/h2-10,18,20-23H,11-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -2.39751  SlogP: 1.37977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145715  Sterimol/B1: 3.15046  Sterimol/B2: 3.49724  Sterimol/B3: 4.67869
  Sterimol/B4: 6.97208  Sterimol/L: 16.3032 
 
 Surface and Volume Properties
  Accessible surface: 557.894  Positive charged surface: 422.034  Negative charged surface: 135.861  Volume: 333.25
  Hydrophobic surface: 456.23  Hydrophilic surface: 101.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03760643
PUBCHEM-ZINC06484435