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CHEMBRIDGE-ZINC01155701

 MMsINC code: MMs00673988
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(c1c(n[nH]c1C)-c1cc(CC)c(O)cc1O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24N2O3/c1-5-14-10-17(19(25)11-18(14)24)20-21(13(4)22-23-20)26-16-8-6-15(7-9-16)12(2)3/h6-12,24-25H,5H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=93.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.76835  SlogP: 5.27439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192549  Sterimol/B1: 3.10019  Sterimol/B2: 3.64887  Sterimol/B3: 6.35662
  Sterimol/B4: 8.2348  Sterimol/L: 15.4122 
 
 Surface and Volume Properties
  Accessible surface: 629.355  Positive charged surface: 418.506  Negative charged surface: 210.849  Volume: 352.75
  Hydrophobic surface: 429.686  Hydrophilic surface: 199.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.