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PUBCHEM-ZINC06352153

 MMsINC code: MMs03681769
Type: Neutral
Formula: C26H23FN2O4
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(Cc2ccncc2)C(=O)C=1O)c1cc(OCCC)ccc1
InChI:   InChI=1/C26H23FN2O4/c1-2-14-33-21-5-3-4-19(15-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)16-17-10-12-28-13-11-17/h3-13,15,23,31H,2,14,16H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.478 g/mol  logS: -5.2467  SlogP: 5.1499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135425  Sterimol/B1: 3.97303  Sterimol/B2: 4.30624  Sterimol/B3: 4.75051
  Sterimol/B4: 10.4137  Sterimol/L: 14.6801 
 
 Surface and Volume Properties
  Accessible surface: 693.868  Positive charged surface: 436.207  Negative charged surface: 257.661  Volume: 417.5
  Hydrophobic surface: 536.556  Hydrophilic surface: 157.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs03681770
PUBCHEM-ZINC06352153


MMs03681771
PUBCHEM-ZINC06352153


MMs03681772
PUBCHEM-ZINC06352153