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PUBCHEM-ZINC06175815

MMsINC code: MMs03581918

Type: Ionized
Formula: C₂₂H₁₇FNO₂-

SMILES:

Fc1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C

InChI:

InChI=1/C22H18FNO2/c1-13-9-15(11-14-5-4-6-16(23)12-14)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)24-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/p-1/b15-11+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7384 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.381 g/mol	logS: -6.00427	SlogP: 3.86027	Reactive groups: 0

Topological Properties
Globularity: 0.0634719	Sterimol/B1: 2.24309	Sterimol/B2: 3.46866	Sterimol/B3: 3.92503
Sterimol/B4: 9.31023	Sterimol/L: 16.2538

Surface and Volume Properties
Accessible surface: 582.114	Positive charged surface: 305.347	Negative charged surface: 271.59	Volume: 329.125
Hydrophobic surface: 472.421	Hydrophilic surface: 109.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03581917
PUBCHEM-ZINC06175815