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CHEMDIV-ZINC01913313

 MMsINC code: MMs00869393
Type: Ionized
Formula: C25H29F3NO5+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](CCC)CCC)C(=O)C=1c1cc(OC)c(OC)
cc1
InChI:   InChI=1/C25H28F3NO5/c1-5-11-29(12-6-2)14-17-18(30)9-8-16-22(31)21(24(25(26,27)28)34-23(16)17)15-7-10-19(32-3)20(13-15)33-4/h7-10,13,30H,5-6,11-12,14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.503 g/mol  logS: -6.2849  SlogP: 4.8493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134467  Sterimol/B1: 2.30786  Sterimol/B2: 5.60182  Sterimol/B3: 7.14876
  Sterimol/B4: 7.50684  Sterimol/L: 18.2292 
 
 Surface and Volume Properties
  Accessible surface: 737.243  Positive charged surface: 515.425  Negative charged surface: 221.818  Volume: 442.125
  Hydrophobic surface: 541.099  Hydrophilic surface: 196.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00869392
CHEMDIV-ZINC01913313