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PUBCHEM-ZINC03702847

 MMsINC code: MMs03049696
Type: Neutral
Formula: C19H23NO4
SMILES:   O(CC)c1c2c(ccc1OC)C(NCC2)c1cc(OC)c(O)cc1
InChI:   InChI=1/C19H23NO4/c1-4-24-19-14-9-10-20-18(13(14)6-8-16(19)22-2)12-5-7-15(21)17(11-12)23-3/h5-8,11,18,20-21H,4,9-10H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.19355  SlogP: 3.13867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119599  Sterimol/B1: 3.97759  Sterimol/B2: 4.65241  Sterimol/B3: 4.75939
  Sterimol/B4: 6.74317  Sterimol/L: 15.8088 
 
 Surface and Volume Properties
  Accessible surface: 589.264  Positive charged surface: 455.171  Negative charged surface: 134.093  Volume: 324.125
  Hydrophobic surface: 481.37  Hydrophilic surface: 107.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03049697
PUBCHEM-ZINC03702847