MMsINC Database Search


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MMsINC code: MMs02544028

Type: Neutral
Formula: C₉H₈FNO₄

SMILES:

Fc1cc(C(=O)C)c(OC)c([N+](=O)[O-])c1

InChI:

InChI=1/C9H8FNO4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4828 kcal/mol

Physical Properties
Molecular Weight: 213.164 g/mol	logS: -2.83274	SlogP: 1.9451	Reactive groups: 0

Topological Properties
Globularity: 0.0548784	Sterimol/B1: 2.44486	Sterimol/B2: 2.69425	Sterimol/B3: 4.67287
Sterimol/B4: 5.47319	Sterimol/L: 11.133

Surface and Volume Properties
Accessible surface: 371.959	Positive charged surface: 187.936	Negative charged surface: 184.023	Volume: 175.75
Hydrophobic surface: 266.564	Hydrophilic surface: 105.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.