MMsINC Database Search


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MMsINC code: MMs03125424

Type: Ionized
Formula: C₂₁H₁₄FO₂-

SMILES:

Fc1ccc(cc1)\C=C(/C(=O)[O-])\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H15FO2/c22-19-12-6-15(7-13-19)14-20(21(23)24)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-14H,(H,23,24)/p-1/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8984 kcal/mol

Physical Properties
Molecular Weight: 317.339 g/mol	logS: -6.6194	SlogP: 3.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0823279	Sterimol/B1: 3.41479	Sterimol/B2: 3.81035	Sterimol/B3: 4.79381
Sterimol/B4: 7.0635	Sterimol/L: 14.4274

Surface and Volume Properties
Accessible surface: 561.701	Positive charged surface: 280.232	Negative charged surface: 278.449	Volume: 308.375
Hydrophobic surface: 477.015	Hydrophilic surface: 84.686

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

MMs03125423
PUBCHEM-ZINC04482457