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IBS-ZINC05323344

 MMsINC code: MMs01939036
Type: Ionized
Formula: C21H23FNO2+
SMILES:   Fc1ccc(cc1)COc1ccc2c(cccc2)c1C[NH2+]CC(O)C
InChI:   InChI=1/C21H22FNO2/c1-15(24)12-23-13-20-19-5-3-2-4-17(19)8-11-21(20)25-14-16-6-9-18(22)10-7-16/h2-11,15,23-24H,12-14H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.418 g/mol  logS: -5.2168  SlogP: 3.5349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871649  Sterimol/B1: 2.39811  Sterimol/B2: 3.44823  Sterimol/B3: 4.17296
  Sterimol/B4: 8.41581  Sterimol/L: 16.3621 
 
 Surface and Volume Properties
  Accessible surface: 595.078  Positive charged surface: 363.753  Negative charged surface: 220.68  Volume: 343.125
  Hydrophobic surface: 521.141  Hydrophilic surface: 73.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01939035
IBS-ZINC05323344