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CHEMDIV-ZINC06720174

 MMsINC code: MMs00999333
Type: Neutral
Formula: C20H21NO4
SMILES:   o1c2c(c(C(=O)c3ccc(OC)cc3)c1C)c(CN(C)C)c(O)cc2
InChI:   InChI=1/C20H21NO4/c1-12-18(20(23)13-5-7-14(24-4)8-6-13)19-15(11-21(2)3)16(22)9-10-17(19)25-12/h5-10,22H,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -4.77629  SlogP: 4.01442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339908  Sterimol/B1: 2.33717  Sterimol/B2: 2.48754  Sterimol/B3: 6.43149
  Sterimol/B4: 9.21779  Sterimol/L: 13.8198 
 
 Surface and Volume Properties
  Accessible surface: 572.699  Positive charged surface: 408.29  Negative charged surface: 164.409  Volume: 329.25
  Hydrophobic surface: 492.207  Hydrophilic surface: 80.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00999334
CHEMDIV-ZINC06720174