MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02544748

Type: Ionized
Formula: C₁₃H₇F₂O₂-

SMILES:

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

InChI:

InChI=1/C13H8F2O2/c14-10-5-6-11(12(15)7-10)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)=47.8327 kcal/mol

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

Topological Properties
Globularity: 0.0403822	Sterimol/B1: 2.15331	Sterimol/B2: 2.53745	Sterimol/B3: 3.08824
Sterimol/B4: 4.55777	Sterimol/L: 13.8811

Surface and Volume Properties
Accessible surface: 411.511	Positive charged surface: 164.73	Negative charged surface: 241.206	Volume: 201.75
Hydrophobic surface: 322.351	Hydrophilic surface: 89.16

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:

MMs02544747
OAKWOOD-ZINC02528960