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PUBCHEM-ZINC03763810

 MMsINC code: MMs03074204
Type: Neutral
Formula: C26H26FNO3
SMILES:   Fc1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C26H26FNO3/c27-22-12-6-10-20(16-22)25(28-15-7-11-21(17-28)26(29)30)23-13-4-5-14-24(23)31-18-19-8-2-1-3-9-19/h1-6,8-10,12-14,16,21,25H,7,11,15,17-18H2,(H,29,30)/t21-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.496 g/mol  logS: -5.44219  SlogP: 5.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285405  Sterimol/B1: 2.36116  Sterimol/B2: 4.43544  Sterimol/B3: 7.62679
  Sterimol/B4: 8.2866  Sterimol/L: 15.589 
 
 Surface and Volume Properties
  Accessible surface: 686.821  Positive charged surface: 414.782  Negative charged surface: 272.04  Volume: 406.875
  Hydrophobic surface: 592.792  Hydrophilic surface: 94.029
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.