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IBS-ZINC05323465

 MMsINC code: MMs01939082
Type: Neutral
Formula: C20H20FNO2
SMILES:   Fc1ccc(cc1)COc1ccc2c(cccc2)c1CNCCO
InChI:   InChI=1/C20H20FNO2/c21-17-8-5-15(6-9-17)14-24-20-10-7-16-3-1-2-4-18(16)19(20)13-22-11-12-23/h1-10,22-23H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.383 g/mol  logS: -4.91398  SlogP: 4.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933941  Sterimol/B1: 3.45786  Sterimol/B2: 3.74757  Sterimol/B3: 3.85629
  Sterimol/B4: 8.15733  Sterimol/L: 16.4743 
 
 Surface and Volume Properties
  Accessible surface: 606.265  Positive charged surface: 370.831  Negative charged surface: 225.219  Volume: 320
  Hydrophobic surface: 537.292  Hydrophilic surface: 68.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01939083
IBS-ZINC05323465