MMsINC Database Search


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MMsINC code: MMs03071041

Type: Ionized
Formula: C₁₈H₁₂F₂NO₂-

SMILES:

Fc1cc(ccc1F)-c1nc2c(ccc(C)c2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H13F2NO2/c1-9-3-5-12-13(18(22)23)8-16(21-17(12)10(9)2)11-4-6-14(19)15(20)7-11/h3-8H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4284 kcal/mol

Physical Properties
Molecular Weight: 312.295 g/mol	logS: -5.8228	SlogP: 3.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0257798	Sterimol/B1: 2.50641	Sterimol/B2: 2.85318	Sterimol/B3: 2.98331
Sterimol/B4: 7.88323	Sterimol/L: 14.9098

Surface and Volume Properties
Accessible surface: 513.869	Positive charged surface: 229.556	Negative charged surface: 274.002	Volume: 276.625
Hydrophobic surface: 418.151	Hydrophilic surface: 95.718

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:

MMs03071040
PUBCHEM-ZINC03756354