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CHEMBRIDGE-ZINC04655652

 MMsINC code: MMs00774602
Type: Neutral
Formula: C20H27NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NC(CCc1ccccc1)C)C
InChI:   InChI=1/C20H27NO3/c1-13-11-17(18(20(23)24)12-14(13)2)19(22)21-15(3)9-10-16-7-5-4-6-8-16/h4-8,15,17-18H,9-12H2,1-3H3,(H,21,22)(H,23,24)/t15-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -2.70956  SlogP: 3.57107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504412  Sterimol/B1: 1.969  Sterimol/B2: 3.27789  Sterimol/B3: 3.54861
  Sterimol/B4: 8.75352  Sterimol/L: 16.3332 
 
 Surface and Volume Properties
  Accessible surface: 609.418  Positive charged surface: 400.567  Negative charged surface: 208.851  Volume: 337.25
  Hydrophobic surface: 488.306  Hydrophilic surface: 121.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00774603
CHEMBRIDGE-ZINC04655652