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PUBCHEM-ZINC03763929

 MMsINC code: MMs03074228
Type: Neutral
Formula: C24H24FNO3
SMILES:   Fc1cc(ccc1OC)C(N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H24FNO3/c1-29-22-11-10-19(14-21(22)25)23(26-12-4-7-20(15-26)24(27)28)18-9-8-16-5-2-3-6-17(16)13-18/h2-3,5-6,8-11,13-14,20,23H,4,7,12,15H2,1H3,(H,27,28)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.458 g/mol  logS: -5.55217  SlogP: 4.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158502  Sterimol/B1: 3.9363  Sterimol/B2: 4.30602  Sterimol/B3: 5.04207
  Sterimol/B4: 8.45423  Sterimol/L: 14.9414 
 
 Surface and Volume Properties
  Accessible surface: 646.841  Positive charged surface: 412.984  Negative charged surface: 224.655  Volume: 377.75
  Hydrophobic surface: 546.822  Hydrophilic surface: 100.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.