MMsINC Database Search


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MMsINC code: MMs03071103

Type: Ionized
Formula: C₁₈H₁₂F₂NO₂-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccc(cc1)CC

InChI:

InChI=1/C18H13F2NO2/c1-2-10-3-5-11(6-4-10)16-9-14(18(22)23)13-7-12(19)8-15(20)17(13)21-16/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)=65.8451 kcal/mol

Physical Properties
Molecular Weight: 312.295 g/mol	logS: -6.17755	SlogP: 3.10587	Reactive groups: 0

Topological Properties
Globularity: 0.0251132	Sterimol/B1: 2.37715	Sterimol/B2: 3.72794	Sterimol/B3: 4.1122
Sterimol/B4: 6.18975	Sterimol/L: 16.5923

Surface and Volume Properties
Accessible surface: 533.983	Positive charged surface: 250.588	Negative charged surface: 272.51	Volume: 277.5
Hydrophobic surface: 410.504	Hydrophilic surface: 123.479

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:

MMs03071102
PUBCHEM-ZINC03756408