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IBS-ZINC02360834

 MMsINC code: MMs01843151
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)COc1ccccc1
InChI:   InChI=1/C19H25NO4/c1-22-18-9-8-15(12-19(18)23-2)10-11-20-13-16(21)14-24-17-6-4-3-5-7-17/h3-9,12,16,20-21H,10-11,13-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -2.92979  SlogP: 2.27577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496677  Sterimol/B1: 2.20215  Sterimol/B2: 3.59334  Sterimol/B3: 4.75211
  Sterimol/B4: 7.27024  Sterimol/L: 21.1428 
 
 Surface and Volume Properties
  Accessible surface: 658.207  Positive charged surface: 483.866  Negative charged surface: 174.34  Volume: 337.375
  Hydrophobic surface: 577.793  Hydrophilic surface: 80.414
 
 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


MMs01843152
IBS-ZINC02360834