MMsINC Database Search


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MMsINC code: MMs03617904

Type: Ionized
Formula: C₁₆H₁₀FO₃-

SMILES:

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

InChI:

InChI=1/C16H11FO3/c17-14-8-6-12(7-9-14)15(18)10-3-11-1-4-13(5-2-11)16(19)20/h1-10H,(H,19,20)/p-1/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.029 kcal/mol

Physical Properties
Molecular Weight: 269.251 g/mol	logS: -4.48834	SlogP: 2.0853	Reactive groups: 1

Topological Properties
Globularity: 0.0160749	Sterimol/B1: 2.56925	Sterimol/B2: 2.63628	Sterimol/B3: 2.78704
Sterimol/B4: 5.72147	Sterimol/L: 16.6016

Surface and Volume Properties
Accessible surface: 489.57	Positive charged surface: 210.075	Negative charged surface: 279.495	Volume: 247.75
Hydrophobic surface: 363.839	Hydrophilic surface: 125.731

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03617903
PUBCHEM-ZINC06221094