MMsINC Database Search


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MMsINC code: MMs02896345

Type: Ionized
Formula: C₁₇H₁₁FNO₃-

SMILES:

Fc1c2nc(cc(c2ccc1)C(=O)[O-])-c1cc(OC)ccc1

InChI:

InChI=1/C17H12FNO3/c1-22-11-5-2-4-10(8-11)15-9-13(17(20)21)12-6-3-7-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7994 kcal/mol

Physical Properties
Molecular Weight: 296.277 g/mol	logS: -4.94381	SlogP: 2.413	Reactive groups: 0

Topological Properties
Globularity: 0.0180454	Sterimol/B1: 2.66633	Sterimol/B2: 3.1113	Sterimol/B3: 3.46635
Sterimol/B4: 7.08554	Sterimol/L: 14.902

Surface and Volume Properties
Accessible surface: 512.126	Positive charged surface: 264.752	Negative charged surface: 235.905	Volume: 264.75
Hydrophobic surface: 401.841	Hydrophilic surface: 110.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02896344
PUBCHEM-ZINC02536654