MMsINC Database Search


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MMsINC code: MMs03068398

Type: Ionized
Formula: C₁₈H₁₃F₃NO₃-

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H14F3NO3/c1-25-10-6-7-15-12(8-10)13(9-16(23)24)17(22-15)11-4-2-3-5-14(11)18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1828 kcal/mol

Physical Properties
Molecular Weight: 348.3 g/mol	logS: -5.46821	SlogP: 3.46617	Reactive groups: 0

Topological Properties
Globularity: 0.0665033	Sterimol/B1: 3.14572	Sterimol/B2: 3.66852	Sterimol/B3: 4.39699
Sterimol/B4: 5.86586	Sterimol/L: 16.2002

Surface and Volume Properties
Accessible surface: 534.189	Positive charged surface: 260.742	Negative charged surface: 269.061	Volume: 294.875
Hydrophobic surface: 358.317	Hydrophilic surface: 175.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03068397
PUBCHEM-ZINC03746351