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PUBCHEM-ZINC01260238

 MMsINC code: MMs02792559
Type: Ionized
Formula: C26H29FNO+
SMILES:   Fc1ccc(cc1)C1(O)CC([NH2+]C(C1C(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28FNO/c1-18(2)24-25(20-11-7-4-8-12-20)28-23(19-9-5-3-6-10-19)17-26(24,29)21-13-15-22(27)16-14-21/h3-16,18,23-25,28-29H,17H2,1-2H3/p+1/t23-,24+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.522 g/mol  logS: -6.51382  SlogP: 5.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254917  Sterimol/B1: 2.25812  Sterimol/B2: 4.05208  Sterimol/B3: 6.51908
  Sterimol/B4: 9.11331  Sterimol/L: 15.198 
 
 Surface and Volume Properties
  Accessible surface: 630.319  Positive charged surface: 376.314  Negative charged surface: 254.005  Volume: 405
  Hydrophobic surface: 572.655  Hydrophilic surface: 57.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02792558
PUBCHEM-ZINC01260238