MMsINC Database Search


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MMsINC code: MMs03517775

Type: Neutral
Formula: C₁₆H₁₂FNO₃

SMILES:

Fc1ccc(cc1)\C=C/C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H12FNO3/c17-12-8-5-11(6-9-12)7-10-15(19)18-14-4-2-1-3-13(14)16(20)21/h1-10H,(H,18,19)(H,20,21)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9347 kcal/mol

Physical Properties
Molecular Weight: 285.274 g/mol	logS: -4.12507	SlogP: 3.1758	Reactive groups: 0

Topological Properties
Globularity: 0.0966218	Sterimol/B1: 2.48963	Sterimol/B2: 2.84658	Sterimol/B3: 4.171
Sterimol/B4: 6.90978	Sterimol/L: 13.5878

Surface and Volume Properties
Accessible surface: 503.172	Positive charged surface: 272.353	Negative charged surface: 230.819	Volume: 255.75
Hydrophobic surface: 399.608	Hydrophilic surface: 103.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03517776
PUBCHEM-ZINC06059616