MMsINC Database Search


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MMsINC code: MMs00000488

Type: Neutral
Formula: C₉H₅F₂NO₂

SMILES:

Fc1cc(F)cc2[nH]c(cc12)C(O)=O

InChI:

InChI=1/C9H5F2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1789 kcal/mol

Physical Properties
Molecular Weight: 197.14 g/mol	logS: -2.38706	SlogP: 2.1443	Reactive groups: 0

Topological Properties
Globularity: 1.61853e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0984	Sterimol/B3: 2.56281
Sterimol/B4: 5.62908	Sterimol/L: 11.5662

Surface and Volume Properties
Accessible surface: 351.833	Positive charged surface: 155.56	Negative charged surface: 190.186	Volume: 155.625
Hydrophobic surface: 223.67	Hydrophilic surface: 128.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000489
ACDBLOCKS-ZINC02386972