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CHEMDIV-ZINC05153026

 MMsINC code: MMs00993494
Type: Neutral
Formula: C21H27NO2
SMILES:   O1CCN(CC1)CC(C(O)(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-2-21(23,19-11-7-4-8-12-19)20(18-9-5-3-6-10-18)17-22-13-15-24-16-14-22/h3-12,20,23H,2,13-17H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.57818  SlogP: 3.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252563  Sterimol/B1: 3.61554  Sterimol/B2: 3.74688  Sterimol/B3: 3.98503
  Sterimol/B4: 7.28472  Sterimol/L: 12.1603 
 
 Surface and Volume Properties
  Accessible surface: 568.055  Positive charged surface: 405.141  Negative charged surface: 162.914  Volume: 341.625
  Hydrophobic surface: 519.588  Hydrophilic surface: 48.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00993495
CHEMDIV-ZINC05153026