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ASINEX-ZINC00120946

 MMsINC code: MMs00078270
Type: Neutral
Formula: C19H19NO5
SMILES:   O1C=C(Oc2ccc(OC)cc2)C(=O)c2c1c(CN(C)C)c(O)cc2
InChI:   InChI=1/C19H19NO5/c1-20(2)10-15-16(21)9-8-14-18(22)17(11-24-19(14)15)25-13-6-4-12(23-3)5-7-13/h4-9,11,21H,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -3.86041  SlogP: 3.2243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606036  Sterimol/B1: 1.98991  Sterimol/B2: 3.2347  Sterimol/B3: 3.91902
  Sterimol/B4: 9.04608  Sterimol/L: 16.1843 
 
 Surface and Volume Properties
  Accessible surface: 584.479  Positive charged surface: 412.833  Negative charged surface: 171.645  Volume: 319.625
  Hydrophobic surface: 495.515  Hydrophilic surface: 88.964
 
 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


MMs00078271
ASINEX-ZINC00120946