MMsINC Database Search


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MMsINC code: MMs03071405

Type: Ionized
Formula: C₁₇H₁₁FNO₃-

SMILES:

Fc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccccc1OC

InChI:

InChI=1/C17H12FNO3/c1-22-15-8-3-2-5-11(15)14-9-12(17(20)21)10-6-4-7-13(18)16(10)19-14/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)=85.6645 kcal/mol

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

Topological Properties
Globularity: 0.0789738	Sterimol/B1: 2.08616	Sterimol/B2: 2.60626	Sterimol/B3: 4.14563
Sterimol/B4: 8.3873	Sterimol/L: 14.2192

Surface and Volume Properties
Accessible surface: 491.362	Positive charged surface: 250.055	Negative charged surface: 234.151	Volume: 264.5
Hydrophobic surface: 387.178	Hydrophilic surface: 104.184

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

search links for this molecule:

Parent related molecule:

MMs03071404
PUBCHEM-ZINC03756765