MMsINC Database Search


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MMsINC code: MMs01731801

Type: Neutral
Formula: C₁₁H₆FNO₅

SMILES:

Fc1ccc([N+](=O)[O-])cc1-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6FNO5/c12-8-2-1-6(13(16)17)5-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6675 kcal/mol

Physical Properties
Molecular Weight: 251.169 g/mol	logS: -4.58624	SlogP: 2.6921	Reactive groups: 0

Topological Properties
Globularity: 0.0484586	Sterimol/B1: 2.45977	Sterimol/B2: 3.2363	Sterimol/B3: 3.84053
Sterimol/B4: 5.13694	Sterimol/L: 13.4814

Surface and Volume Properties
Accessible surface: 427.037	Positive charged surface: 180.426	Negative charged surface: 246.611	Volume: 197.125
Hydrophobic surface: 230.888	Hydrophilic surface: 196.149

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

MMs01731802
IBS-ZINC00188705