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CHEMBLOCK-ZINC00105837

 MMsINC code: MMs00498280
Type: Neutral
Formula: C19H19NO4
SMILES:   o1cc(c2c1ccc(O)c2CN(C)C)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H19NO4/c1-20(2)10-14-16(21)8-9-17-18(14)15(11-24-17)19(22)12-4-6-13(23-3)7-5-12/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)=98.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.4629  SlogP: 3.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26788  Sterimol/B1: 2.24881  Sterimol/B2: 4.60377  Sterimol/B3: 4.83456
  Sterimol/B4: 8.28255  Sterimol/L: 13.4987 
 
 Surface and Volume Properties
  Accessible surface: 542.128  Positive charged surface: 374.089  Negative charged surface: 166.165  Volume: 310.625
  Hydrophobic surface: 453.646  Hydrophilic surface: 88.482
 
 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


MMs00498281
CHEMBLOCK-ZINC00105837