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NCID-ZINC01729817

 MMsINC code: MMs02352945
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1cc2C3N(C(Cc2cc1O)c1cc(O)c(OC)cc1C3)C
InChI:   InChI=1/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -2.76883  SlogP: 3.13234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297243  Sterimol/B1: 2.50015  Sterimol/B2: 2.52084  Sterimol/B3: 6.69617
  Sterimol/B4: 8.47345  Sterimol/L: 12.5641 
 
 Surface and Volume Properties
  Accessible surface: 547.555  Positive charged surface: 438.712  Negative charged surface: 108.843  Volume: 308
  Hydrophobic surface: 426.459  Hydrophilic surface: 121.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02352946
NCID-ZINC01729817