MMsINC Database Search


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MMsINC code: MMs03071123

Type: Ionized
Formula: C₁₈H₁₂F₂NO₃-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccccc1OCC

InChI:

InChI=1/C18H13F2NO3/c1-2-24-16-6-4-3-5-11(16)15-9-13(18(22)23)12-7-10(19)8-14(20)17(12)21-15/h3-9H,2H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6493 kcal/mol

Physical Properties
Molecular Weight: 328.294 g/mol	logS: -5.566	SlogP: 2.9422	Reactive groups: 0

Topological Properties
Globularity: 0.10448	Sterimol/B1: 2.44637	Sterimol/B2: 2.77395	Sterimol/B3: 4.29708
Sterimol/B4: 9.17379	Sterimol/L: 14.3889

Surface and Volume Properties
Accessible surface: 519.206	Positive charged surface: 248.727	Negative charged surface: 263.015	Volume: 288.5
Hydrophobic surface: 401.634	Hydrophilic surface: 117.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03071122
PUBCHEM-ZINC03756423