MMsINC Database Search


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MMsINC code: MMs02249667

Type: Neutral
Formula: C₉H₆FNO₂

SMILES:

Fc1cc(CC#N)c(cc1)C(O)=O

InChI:

InChI=1/C9H6FNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0514 kcal/mol

Physical Properties
Molecular Weight: 179.15 g/mol	logS: -2.06166	SlogP: 1.58995	Reactive groups: 0

Topological Properties
Globularity: 0.0955458	Sterimol/B1: 2.76722	Sterimol/B2: 3.48069	Sterimol/B3: 3.64057
Sterimol/B4: 4.94491	Sterimol/L: 9.4469

Surface and Volume Properties
Accessible surface: 344.393	Positive charged surface: 174.712	Negative charged surface: 169.681	Volume: 155.375
Hydrophobic surface: 194.432	Hydrophilic surface: 149.961

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

MMs02249668
NCID-ZINC01595339