MMsINC Database Search


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MMsINC code: MMs03071375

Type: Ionized
Formula: C₁₈H₁₂F₂NO₂-

SMILES:

Fc1ccc(F)cc1-c1nc2c(cccc2CC)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H13F2NO2/c1-2-10-4-3-5-12-13(18(22)23)9-16(21-17(10)12)14-8-11(19)6-7-15(14)20/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)=65.5522 kcal/mol

Physical Properties
Molecular Weight: 312.295 g/mol	logS: -5.8641	SlogP: 3.10587	Reactive groups: 0

Topological Properties
Globularity: 0.0670836	Sterimol/B1: 2.51034	Sterimol/B2: 2.57996	Sterimol/B3: 3.60494
Sterimol/B4: 9.6413	Sterimol/L: 14.1649

Surface and Volume Properties
Accessible surface: 512.629	Positive charged surface: 244.595	Negative charged surface: 259.801	Volume: 278.25
Hydrophobic surface: 400.462	Hydrophilic surface: 112.167

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:

MMs03071374
PUBCHEM-ZINC03756726