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PUBCHEM-ZINC00489828

 MMsINC code: MMs02692252
Type: Neutral
Formula: C19H21NO5
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C19H21NO5/c1-12(2)25-16-9-5-14(6-10-16)18(22)20-17(19(23)24)11-13-3-7-15(21)8-4-13/h3-10,12,17,21H,11H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.69907  SlogP: 2.60507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614671  Sterimol/B1: 3.36241  Sterimol/B2: 4.0318  Sterimol/B3: 5.31868
  Sterimol/B4: 7.10457  Sterimol/L: 15.7387 
 
 Surface and Volume Properties
  Accessible surface: 615.408  Positive charged surface: 366.502  Negative charged surface: 248.906  Volume: 330.125
  Hydrophobic surface: 402.797  Hydrophilic surface: 212.611
 
 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


MMs02692253
PUBCHEM-ZINC00489828