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CHEMBRIDGE-ZINC01107581

 MMsINC code: MMs00660791
Type: Neutral
Formula: C27H26FNO2
SMILES:   Fc1ccc(cc1)C1C2=C(N(C3=C1C(=O)c1c3cccc1)CCC)CC(CC2=O)(C)C
InChI:   InChI=1/C27H26FNO2/c1-4-13-29-20-14-27(2,3)15-21(30)23(20)22(16-9-11-17(28)12-10-16)24-25(29)18-7-5-6-8-19(18)26(24)31/h5-12,22H,4,13-15H2,1-3H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=104.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -7.02497  SlogP: 5.8857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177281  Sterimol/B1: 2.25013  Sterimol/B2: 3.89729  Sterimol/B3: 4.71376
  Sterimol/B4: 10.9627  Sterimol/L: 14.0999 
 
 Surface and Volume Properties
  Accessible surface: 632.1  Positive charged surface: 372.321  Negative charged surface: 259.779  Volume: 403.375
  Hydrophobic surface: 514.96  Hydrophilic surface: 117.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.