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ENAMINE-ZINC05454517

 MMsINC code: MMs01615747
Type: Neutral
Formula: C21H27NO3
SMILES:   O1c2c(OCC1C(=O)NC(C)C13CC4CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C21H27NO3/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-20(23)19-12-24-17-4-2-3-5-18(17)25-19/h2-5,13-16,19H,6-12H2,1H3,(H,22,23)/t13-,14-,15+,16-,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.85198  SlogP: 3.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643472  Sterimol/B1: 2.1512  Sterimol/B2: 3.44358  Sterimol/B3: 4.43379
  Sterimol/B4: 6.93334  Sterimol/L: 17.0273 
 
 Surface and Volume Properties
  Accessible surface: 575.807  Positive charged surface: 404.294  Negative charged surface: 171.513  Volume: 336.25
  Hydrophobic surface: 507.831  Hydrophilic surface: 67.976
 
 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: no related molecules available.