MMsINC Database Search


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MMsINC code: MMs00000533

Type: Ionized
Formula: C₁₂H₇F₂O₄-

SMILES:

Fc1cc(F)ccc1OCc1oc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H8F2O4/c13-7-1-3-10(9(14)5-7)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3458 kcal/mol

Physical Properties
Molecular Weight: 253.18 g/mol	logS: -3.92746	SlogP: 1.7667	Reactive groups: 0

Topological Properties
Globularity: 0.00509877	Sterimol/B1: 2.38315	Sterimol/B2: 2.38745	Sterimol/B3: 2.59108
Sterimol/B4: 5.32544	Sterimol/L: 15.5403

Surface and Volume Properties
Accessible surface: 439.789	Positive charged surface: 182.166	Negative charged surface: 257.622	Volume: 206.5
Hydrophobic surface: 327.888	Hydrophilic surface: 111.901

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:

MMs00000532
ACDBLOCKS-ZINC02521384