MMsINC Database Search


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MMsINC code: MMs02111663

Type: Neutral
Formula: C₂₂H₁₂F₅NO

SMILES:

Fc1cc(F)ccc1Oc1nc2c(cc1-c1cc(ccc1)C(F)(F)F)cccc2

InChI:

InChI=1/C22H12F5NO/c23-16-8-9-20(18(24)12-16)29-21-17(11-14-4-1-2-7-19(14)28-21)13-5-3-6-15(10-13)22(25,26)27/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.001 kcal/mol

Physical Properties
Molecular Weight: 401.334 g/mol	logS: -8.14028	SlogP: 7.3026	Reactive groups: 0

Topological Properties
Globularity: 0.110654	Sterimol/B1: 2.56232	Sterimol/B2: 3.21796	Sterimol/B3: 4.26099
Sterimol/B4: 10.0561	Sterimol/L: 14.9386

Surface and Volume Properties
Accessible surface: 604.609	Positive charged surface: 242.017	Negative charged surface: 353.832	Volume: 333.125
Hydrophobic surface: 490.163	Hydrophilic surface: 114.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.