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CHEMDIV-ZINC06744510

 MMsINC code: MMs01008709
Type: Ionized
Formula: C25H35FNO2+
SMILES:   Fc1ccc(cc1)C(O)(C(C[NH+]1CCOCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C25H34FNO2/c1-2-3-4-8-15-25(28,22-11-13-23(26)14-12-22)24(21-9-6-5-7-10-21)20-27-16-18-29-19-17-27/h5-7,9-14,24,28H,2-4,8,15-20H2,1H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.558 g/mol  logS: -5.90965  SlogP: 3.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103805  Sterimol/B1: 3.76788  Sterimol/B2: 4.07602  Sterimol/B3: 6.36427
  Sterimol/B4: 8.11861  Sterimol/L: 18.5014 
 
 Surface and Volume Properties
  Accessible surface: 713.935  Positive charged surface: 520.568  Negative charged surface: 193.367  Volume: 426.25
  Hydrophobic surface: 649.578  Hydrophilic surface: 64.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01008708
CHEMDIV-ZINC06744510