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CHEMBRIDGE-ZINC05028119

 MMsINC code: MMs00829094
Type: Neutral
Formula: C21H27NO3
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C21H27NO3/c1-13(17-2-3-18-19(9-17)25-5-4-24-18)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,13-16H,4-8,10-12H2,1H3,(H,22,23)/t13-,14-,15+,16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -5.50569  SlogP: 3.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897678  Sterimol/B1: 2.10596  Sterimol/B2: 3.16079  Sterimol/B3: 4.65717
  Sterimol/B4: 7.24837  Sterimol/L: 16.7225 
 
 Surface and Volume Properties
  Accessible surface: 585.232  Positive charged surface: 443.935  Negative charged surface: 141.298  Volume: 332.25
  Hydrophobic surface: 521.919  Hydrophilic surface: 63.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.