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CHEMBLOCK-ZINC00034449

 MMsINC code: MMs00486712
Type: Neutral
Formula: C19H23NO4
SMILES:   O(CC)c1cc(ccc1O)C1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C19H23NO4/c1-4-24-16-10-13(5-6-15(16)21)19-14-11-18(23-3)17(22-2)9-12(14)7-8-20-19/h5-6,9-11,19-21H,4,7-8H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.664 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: 0.159083  Sterimol/B1: 2.52342  Sterimol/B2: 4.68211  Sterimol/B3: 6.4024
  Sterimol/B4: 6.74912  Sterimol/L: 15.3876 
 
 Surface and Volume Properties
  Accessible surface: 584.865  Positive charged surface: 458.248  Negative charged surface: 126.617  Volume: 322.875
  Hydrophobic surface: 468.245  Hydrophilic surface: 116.62
 
 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


MMs00486713
CHEMBLOCK-ZINC00034449