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IBS-ZINC05323344

 MMsINC code: MMs01939035
Type: Neutral
Formula: C21H22FNO2
SMILES:   Fc1ccc(cc1)COc1ccc2c(cccc2)c1CNCC(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/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.41 g/mol  logS: -5.24119  SlogP: 4.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863305  Sterimol/B1: 2.20243  Sterimol/B2: 3.35809  Sterimol/B3: 3.86016
  Sterimol/B4: 11.0655  Sterimol/L: 16.344 
 
 Surface and Volume Properties
  Accessible surface: 624.172  Positive charged surface: 369.247  Negative charged surface: 244.85  Volume: 335.5
  Hydrophobic surface: 539.784  Hydrophilic surface: 84.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01939036
IBS-ZINC05323344