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ASINEX-ZINC00188170

 MMsINC code: MMs00088106
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)c1cccc(C2NCCc3c2cc(OC)c(OC)c3)c1O
InChI:   InChI=1/C18H21NO4/c1-21-14-6-4-5-12(18(14)20)17-13-10-16(23-3)15(22-2)9-11(13)7-8-19-17/h4-6,9-10,17,19-20H,7-8H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.86634  SlogP: 2.74857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107929  Sterimol/B1: 3.98461  Sterimol/B2: 4.01581  Sterimol/B3: 4.68892
  Sterimol/B4: 6.95098  Sterimol/L: 14.6281 
 
 Surface and Volume Properties
  Accessible surface: 543.626  Positive charged surface: 442.589  Negative charged surface: 101.037  Volume: 304.5
  Hydrophobic surface: 472.854  Hydrophilic surface: 70.772
 
 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


MMs00088107
ASINEX-ZINC00188170