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PUBCHEM-ZINC03746375

 MMsINC code: MMs03068429
Type: Neutral
Formula: C20H21NO5
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O
InChI:   InChI=1/C20H21NO5/c1-4-26-13-5-7-17-14(10-13)15(11-19(22)23)20(21-17)16-9-12(24-2)6-8-18(16)25-3/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -4.57918  SlogP: 3.87787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620713  Sterimol/B1: 3.2841  Sterimol/B2: 4.31603  Sterimol/B3: 4.78968
  Sterimol/B4: 5.86625  Sterimol/L: 18.2995 
 
 Surface and Volume Properties
  Accessible surface: 610.391  Positive charged surface: 436.894  Negative charged surface: 169.675  Volume: 335.5
  Hydrophobic surface: 481.642  Hydrophilic surface: 128.749
 
 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.