MMsINC Database Search


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MMsINC code: MMs00102533

Type: Ionized
Formula: C₁₄H₉FNO₃-

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10FNO3/c15-10-5-3-4-9(8-10)13(17)16-12-7-2-1-6-11(12)14(18)19/h1-8H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0219 kcal/mol

Physical Properties
Molecular Weight: 258.228 g/mol	logS: -3.8797	SlogP: 1.4415	Reactive groups: 0

Topological Properties
Globularity: 0.0174456	Sterimol/B1: 2.58407	Sterimol/B2: 2.61013	Sterimol/B3: 3.58448
Sterimol/B4: 5.50152	Sterimol/L: 14.3201

Surface and Volume Properties
Accessible surface: 445.444	Positive charged surface: 201.275	Negative charged surface: 244.169	Volume: 228.375
Hydrophobic surface: 339.807	Hydrophilic surface: 105.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00102532
ASINEX-ZINC00264141