MMsINC Database Search


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MMsINC code: MMs00000491

Type: Ionized
Formula: C₉H₅FNO₂-

SMILES:

Fc1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1077 kcal/mol

Physical Properties
Molecular Weight: 178.142 g/mol	logS: -2.35253	SlogP: 0.6705	Reactive groups: 0

Topological Properties
Globularity: 1.25487e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09759	Sterimol/B3: 2.57069
Sterimol/B4: 5.40292	Sterimol/L: 11.0932

Surface and Volume Properties
Accessible surface: 337.447	Positive charged surface: 138.432	Negative charged surface: 193.192	Volume: 149
Hydrophobic surface: 218.282	Hydrophilic surface: 119.165

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

Parent related molecule:

MMs00000490
ACDBLOCKS-ZINC02386976