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ENAMINE-ZINC02624386

 MMsINC code: MMs01257623
Type: Tautomer
Formula: C21H22FNO3
SMILES:   Fc1ccccc1OCCNCC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22FNO3/c22-20-7-3-4-8-21(20)25-12-11-23-14-18(24)15-26-19-10-9-16-5-1-2-6-17(16)13-19/h1-10,13,18,23-24H,11-12,14-15H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.409 g/mol  logS: -5.01724  SlogP: 3.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221456  Sterimol/B1: 3.19841  Sterimol/B2: 3.45309  Sterimol/B3: 3.92596
  Sterimol/B4: 4.50417  Sterimol/L: 22.4385 
 
 Surface and Volume Properties
  Accessible surface: 670.588  Positive charged surface: 404.038  Negative charged surface: 255.479  Volume: 343.875
  Hydrophobic surface: 601.515  Hydrophilic surface: 69.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01257622
ENAMINE-ZINC02624386