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AURORAFEINCHEMIE-ZINC04765298

 MMsINC code: MMs00470794
Type: Neutral
Formula: C21H27NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C21H27NO3/c1-2-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)16-22-12-14-24-15-13-22/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.42679  SlogP: 3.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120903  Sterimol/B1: 3.35116  Sterimol/B2: 4.65813  Sterimol/B3: 5.57329
  Sterimol/B4: 6.01719  Sterimol/L: 17.4672 
 
 Surface and Volume Properties
  Accessible surface: 606.597  Positive charged surface: 450.516  Negative charged surface: 156.081  Volume: 348.5
  Hydrophobic surface: 534.778  Hydrophilic surface: 71.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00470795
AURORAFEINCHEMIE-ZINC04765298