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PUBCHEM-ZINC05955709

 MMsINC code: MMs03459272
Type: Neutral
Formula: C20H21NO4
SMILES:   O1C=2C(C=CC(=O)C=2CN(C)C)=C(O)C(c2ccc(OC)cc2)=C1C
InChI:   InChI=1/C20H21NO4/c1-12-18(13-5-7-14(24-4)8-6-13)19(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,23H,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.1414  SlogP: 3.2231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524561  Sterimol/B1: 2.39171  Sterimol/B2: 2.74511  Sterimol/B3: 4.51696
  Sterimol/B4: 7.33493  Sterimol/L: 17.3915 
 
 Surface and Volume Properties
  Accessible surface: 590.405  Positive charged surface: 422.172  Negative charged surface: 162.641  Volume: 327.25
  Hydrophobic surface: 511.904  Hydrophilic surface: 78.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03459273
PUBCHEM-ZINC05955709