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NCID-ZINC01767516

 MMsINC code: MMs02370210
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)c1ccc(cc1O)CN1CCc2cc(OC)c(O)cc2C1
InChI:   InChI=1/C18H21NO4/c1-22-17-4-3-12(7-15(17)20)10-19-6-5-13-9-18(23-2)16(21)8-14(13)11-19/h3-4,7-9,20-21H,5-6,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.58496  SlogP: 3.20607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109088  Sterimol/B1: 2.2825  Sterimol/B2: 3.81744  Sterimol/B3: 5.59996
  Sterimol/B4: 6.35081  Sterimol/L: 17.0703 
 
 Surface and Volume Properties
  Accessible surface: 575.109  Positive charged surface: 439.807  Negative charged surface: 135.302  Volume: 304.625
  Hydrophobic surface: 451.766  Hydrophilic surface: 123.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02370211
NCID-ZINC01767516