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PUBCHEM-ZINC03752537

 MMsINC code: MMs03070281
Type: Neutral
Formula: C20H21NO4
SMILES:   O(CC)c1ccc(cc1OC)-c1[nH]c2c(cc(cc2)C)c1CC(O)=O
InChI:   InChI=1/C20H21NO4/c1-4-25-17-8-6-13(10-18(17)24-3)20-15(11-19(22)23)14-9-12(2)5-7-16(14)21-20/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)=84.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.00272  SlogP: 4.17769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757112  Sterimol/B1: 2.68964  Sterimol/B2: 4.14664  Sterimol/B3: 5.31503
  Sterimol/B4: 6.46681  Sterimol/L: 17.8373 
 
 Surface and Volume Properties
  Accessible surface: 617.789  Positive charged surface: 417.715  Negative charged surface: 196.704  Volume: 331.75
  Hydrophobic surface: 471.14  Hydrophilic surface: 146.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03070282
PUBCHEM-ZINC03752537