MMsINC Database Search


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MMsINC code: MMs03068402

Type: Ionized
Formula: C₁₈H₁₃F₃NO₃-

SMILES:

FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H14F3NO3/c1-25-12-6-7-15-13(8-12)14(9-16(23)24)17(22-15)10-2-4-11(5-3-10)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)=66.239 kcal/mol

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

Topological Properties
Globularity: 0.0372643	Sterimol/B1: 2.924	Sterimol/B2: 3.15819	Sterimol/B3: 4.30582
Sterimol/B4: 5.6662	Sterimol/L: 17.1888

Surface and Volume Properties
Accessible surface: 551.204	Positive charged surface: 264.656	Negative charged surface: 282.26	Volume: 295.125
Hydrophobic surface: 344.667	Hydrophilic surface: 206.537

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:

MMs03068401
PUBCHEM-ZINC03746353