MMsINC Database Search


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MMsINC code: MMs03950246

Type: Ionized
Formula: C₁₃H₇F₂O₂-

SMILES:

Fc1cc(cc(F)c1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7997 kcal/mol

Physical Properties
Molecular Weight: 233.193 g/mol	logS: -4.63107	SlogP: 1.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0486021	Sterimol/B1: 2.12011	Sterimol/B2: 2.50477	Sterimol/B3: 3.18162
Sterimol/B4: 4.66407	Sterimol/L: 13.5989

Surface and Volume Properties
Accessible surface: 414.047	Positive charged surface: 167.182	Negative charged surface: 244.41	Volume: 201.125
Hydrophobic surface: 322.935	Hydrophilic surface: 91.112

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:

MMs03950245
TYGER-ZINC02513032