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CHEMBRIDGE-ZINC04844860

 MMsINC code: MMs00801197
Type: Neutral
Formula: C21H21NO3
SMILES:   O(C(C)C)C(=O)/C(/NC(=O)\C=C\c1ccccc1)=C/c1ccccc1
InChI:   InChI=1/C21H21NO3/c1-16(2)25-21(24)19(15-18-11-7-4-8-12-18)22-20(23)14-13-17-9-5-3-6-10-17/h3-16H,1-2H3,(H,22,23)/b14-13+,19-15+

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Potential Energy
Epot(MMFF94)=101.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -5.43869  SlogP: 3.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353545  Sterimol/B1: 2.4847  Sterimol/B2: 3.43617  Sterimol/B3: 3.72927
  Sterimol/B4: 7.91103  Sterimol/L: 18.8582 
 
 Surface and Volume Properties
  Accessible surface: 619.546  Positive charged surface: 352.183  Negative charged surface: 267.363  Volume: 338.5
  Hydrophobic surface: 527.942  Hydrophilic surface: 91.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.