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COMGENEX-ZINC06739503

 MMsINC code: MMs01198384
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)CC(c1ccc(cc1C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C21H23NO2/c1-4-15-6-5-7-17-19(12-22-21(15)17)18(11-20(23)24)16-9-8-13(2)10-14(16)3/h5-10,12,18,22H,4,11H2,1-3H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.85356  SlogP: 4.95371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22115  Sterimol/B1: 2.07422  Sterimol/B2: 3.58667  Sterimol/B3: 4.8801
  Sterimol/B4: 9.19184  Sterimol/L: 14.94 
 
 Surface and Volume Properties
  Accessible surface: 575.943  Positive charged surface: 356.623  Negative charged surface: 217.085  Volume: 331.375
  Hydrophobic surface: 442.177  Hydrophilic surface: 133.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01198385
COMGENEX-ZINC06739503