MMsINC Database Search


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MMsINC code: MMs00001144

Type: Ionized
Formula: C₉H₅FNO₂-

SMILES:

Fc1c2cc([nH]c2ccc1)C(=O)[O-]

InChI:

InChI=1/C9H6FNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/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)=16.7615 kcal/mol

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

Topological Properties
Globularity: 1.29207e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09757	Sterimol/B3: 3.24645
Sterimol/B4: 4.97722	Sterimol/L: 10.9164

Surface and Volume Properties
Accessible surface: 336.48	Positive charged surface: 137.647	Negative charged surface: 193.022	Volume: 149.875
Hydrophobic surface: 218.982	Hydrophilic surface: 117.498

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:

MMs00001143
ACDBLOCKS-ZINC02582711