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PUBCHEM-ZINC06145107

 MMsINC code: MMs03562297
Type: Neutral
Formula: C19H21NO5
SMILES:   O(C)c1ccc(cc1)CC(N(C(OCc1ccccc1)=O)C)C(O)=O
InChI:   InChI=1/C19H21NO5/c1-20(19(23)25-13-15-6-4-3-5-7-15)17(18(21)22)12-14-8-10-16(24-2)11-9-14/h3-11,17H,12-13H2,1-2H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.37743  SlogP: 3.22587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104631  Sterimol/B1: 2.1325  Sterimol/B2: 4.39016  Sterimol/B3: 5.17006
  Sterimol/B4: 9.43059  Sterimol/L: 14.3506 
 
 Surface and Volume Properties
  Accessible surface: 598.183  Positive charged surface: 390.329  Negative charged surface: 207.855  Volume: 331.375
  Hydrophobic surface: 475.366  Hydrophilic surface: 122.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03562298
PUBCHEM-ZINC06145107