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IBS-ZINC04085678

 MMsINC code: MMs01879709
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1cc2CCN(Cc2cc1OC)CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H23NO4/c1-23-17-6-4-14(5-7-17)18(22)13-21-9-8-15-10-19(24-2)20(25-3)11-16(15)12-21/h4-7,10-11H,8-9,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.69059  SlogP: 3.21977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304838  Sterimol/B1: 2.54744  Sterimol/B2: 3.91023  Sterimol/B3: 4.55682
  Sterimol/B4: 6.0644  Sterimol/L: 20.3117 
 
 Surface and Volume Properties
  Accessible surface: 622.922  Positive charged surface: 479.378  Negative charged surface: 143.545  Volume: 333.125
  Hydrophobic surface: 564.979  Hydrophilic surface: 57.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01879710
IBS-ZINC04085678