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NCID-ZINC01729818

 MMsINC code: MMs02352947
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1cc2C3N(C(Cc2cc1OC)c1cc(O)c(OC)cc1C3)C
InChI:   InChI=1/C20H23NO4/c1-21-15-6-12-8-19(24-3)20(25-4)10-14(12)16(21)5-11-7-18(23-2)17(22)9-13(11)15/h7-10,15-16,22H,5-6H2,1-4H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.18116  SlogP: 3.43534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.421483  Sterimol/B1: 2.49349  Sterimol/B2: 2.53275  Sterimol/B3: 8.0229
  Sterimol/B4: 8.44685  Sterimol/L: 13.0198 
 
 Surface and Volume Properties
  Accessible surface: 574.741  Positive charged surface: 481.376  Negative charged surface: 93.3644  Volume: 326.75
  Hydrophobic surface: 494.305  Hydrophilic surface: 80.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02352948
NCID-ZINC01729818