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NCID-ZINC05700669

 MMsINC code: MMs02486794
Type: Neutral
Formula: C21H27NO2
SMILES:   OC(C(N1CCCCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c23-20(17-10-4-1-5-11-17)16-19(22-14-8-3-9-15-22)21(24)18-12-6-2-7-13-18/h1-2,4-7,10-13,19-21,23-24H,3,8-9,14-16H2/t19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.57507  SlogP: 3.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169716  Sterimol/B1: 2.99952  Sterimol/B2: 3.57071  Sterimol/B3: 4.33421
  Sterimol/B4: 9.92578  Sterimol/L: 13.6235 
 
 Surface and Volume Properties
  Accessible surface: 581.739  Positive charged surface: 372.278  Negative charged surface: 209.461  Volume: 342.25
  Hydrophobic surface: 521.423  Hydrophilic surface: 60.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02486795
NCID-ZINC05700669