MMsINC Database Search


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MMsINC code: MMs03019169

Type: Ionized
Formula: C₁₆H₁₁F₂O₃-

SMILES:

Fc1cc(F)ccc1-c1ccc(cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C16H12F2O3/c17-12-5-6-13(14(18)9-12)10-1-3-11(4-2-10)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.092 kcal/mol

Physical Properties
Molecular Weight: 289.257 g/mol	logS: -4.72626	SlogP: 2.3446	Reactive groups: 0

Topological Properties
Globularity: 0.0264213	Sterimol/B1: 2.23733	Sterimol/B2: 2.6595	Sterimol/B3: 3.29159
Sterimol/B4: 5.30981	Sterimol/L: 17.7495

Surface and Volume Properties
Accessible surface: 502.754	Positive charged surface: 235.657	Negative charged surface: 261.522	Volume: 255.875
Hydrophobic surface: 373.519	Hydrophilic surface: 129.235

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:

MMs03019168
PUBCHEM-ZINC03602059