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AURORAFEINCHEMIE-ZINC04073334

 MMsINC code: MMs00466322
Type: Ionized
Formula: C26H33FNO2+
SMILES:   Fc1ccc(cc1)C=1CC[NH+](CC=1)CC1C2C(OC1=O)CC1(C(C2)C(CCC1)=C)C
InChI:   InChI=1/C26H32FNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-24H,1,3-4,10-16H2,2H3/p+1/t21-,22-,23+,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.553 g/mol  logS: -5.87069  SlogP: 3.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051196  Sterimol/B1: 2.00199  Sterimol/B2: 3.6637  Sterimol/B3: 5.69379
  Sterimol/B4: 5.7711  Sterimol/L: 21.2106 
 
 Surface and Volume Properties
  Accessible surface: 684.952  Positive charged surface: 468.602  Negative charged surface: 216.35  Volume: 416.75
  Hydrophobic surface: 571.131  Hydrophilic surface: 113.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00466321
AURORAFEINCHEMIE-ZINC04073334