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PUBCHEM-ZINC05960887

 MMsINC code: MMs03462096
Type: Neutral
Formula: C19H21NO5
SMILES:   O(CC(=O)Nc1ccc(O)cc1C(O)=O)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C19H21NO5/c1-3-12(2)13-4-7-15(8-5-13)25-11-18(22)20-17-9-6-14(21)10-16(17)19(23)24/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -5.05872  SlogP: 3.6214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247291  Sterimol/B1: 2.5025  Sterimol/B2: 4.56988  Sterimol/B3: 4.83843
  Sterimol/B4: 5.23261  Sterimol/L: 19.8904 
 
 Surface and Volume Properties
  Accessible surface: 623.327  Positive charged surface: 395.66  Negative charged surface: 227.667  Volume: 326.875
  Hydrophobic surface: 398.717  Hydrophilic surface: 224.61
 
 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


MMs03462097
PUBCHEM-ZINC05960887