MMsINC Database Search


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MMsINC code: MMs00051128

Type: Neutral
Formula: C₈H₆FNO₄

SMILES:

Fc1cc(ccc1[N+](=O)[O-])CC(O)=O

InChI:

InChI=1/C8H6FNO4/c9-6-3-5(4-8(11)12)1-2-7(6)10(13)14/h1-3H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5344 kcal/mol

Physical Properties
Molecular Weight: 199.137 g/mol	logS: -2.50096	SlogP: 1.36097	Reactive groups: 0

Topological Properties
Globularity: 0.0797037	Sterimol/B1: 2.43367	Sterimol/B2: 2.49216	Sterimol/B3: 3.66706
Sterimol/B4: 5.04799	Sterimol/L: 11.9487

Surface and Volume Properties
Accessible surface: 358.44	Positive charged surface: 165.692	Negative charged surface: 192.747	Volume: 155.625
Hydrophobic surface: 182.916	Hydrophilic surface: 175.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00051129
APOLLO-ZINC02243162