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CHEMBRIDGE-ZINC04902548

 MMsINC code: MMs00809897
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C)c1ccccc1C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H27NO2/c1-13(21-19(22)17-5-3-4-6-18(17)23-2)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,13-16H,7-12H2,1-2H3,(H,21,22)/t13-,14-,15+,16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -5.62632  SlogP: 4.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100893  Sterimol/B1: 2.20723  Sterimol/B2: 2.29906  Sterimol/B3: 5.57599
  Sterimol/B4: 7.07339  Sterimol/L: 14.9583 
 
 Surface and Volume Properties
  Accessible surface: 545.76  Positive charged surface: 407.864  Negative charged surface: 137.896  Volume: 318.25
  Hydrophobic surface: 499.224  Hydrophilic surface: 46.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.