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ACROSORGANICS-ZINC03873083

 MMsINC code: MMs00016189
Type: Neutral
Formula: C21H19NO6
SMILES:   Oc1ccc(O)cc1CN(Cc1ccccc1O)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -3.36969  SlogP: 3.9468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162852  Sterimol/B1: 2.35567  Sterimol/B2: 3.80616  Sterimol/B3: 4.38555
  Sterimol/B4: 10.4694  Sterimol/L: 13.5698 
 
 Surface and Volume Properties
  Accessible surface: 604.043  Positive charged surface: 371.738  Negative charged surface: 232.305  Volume: 347.25
  Hydrophobic surface: 358.27  Hydrophilic surface: 245.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00016190
ACROSORGANICS-ZINC03873083