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PUBCHEM-ZINC03746317

 MMsINC code: MMs03068374
Type: Neutral
Formula: C19H19NO5
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O
InChI:   InChI=1/C19H19NO5/c1-23-11-4-6-16-13(8-11)14(10-18(21)22)19(20-16)15-9-12(24-2)5-7-17(15)25-3/h4-9,20H,10H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -4.25197  SlogP: 3.48777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766771  Sterimol/B1: 3.69055  Sterimol/B2: 4.01753  Sterimol/B3: 4.28774
  Sterimol/B4: 6.41177  Sterimol/L: 17.0618 
 
 Surface and Volume Properties
  Accessible surface: 573.403  Positive charged surface: 418.047  Negative charged surface: 151.17  Volume: 318.75
  Hydrophobic surface: 465.395  Hydrophilic surface: 108.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.