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CHEMDIV-ZINC00166992

 MMsINC code: MMs00835106
Type: Neutral
Formula: C19H25NO4
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1c(OC)cccc1OC
InChI:   InChI=1/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-12-16(21)13-24-19-17(22-2)10-7-11-18(19)23-3/h4-11,14,16,20-21H,12-13H2,1-3H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.19553  SlogP: 2.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494672  Sterimol/B1: 2.22786  Sterimol/B2: 3.90985  Sterimol/B3: 5.4981
  Sterimol/B4: 7.89718  Sterimol/L: 18.3077 
 
 Surface and Volume Properties
  Accessible surface: 637.834  Positive charged surface: 454.673  Negative charged surface: 183.161  Volume: 335.75
  Hydrophobic surface: 561.017  Hydrophilic surface: 76.817
 
 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


MMs00835107
CHEMDIV-ZINC00166992