MMsINC Database Search


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MMsINC code: MMs03213119

Type: Ionized
Formula: C₁₅H₁₁F₃NO₄-

SMILES:

FC(F)(F)c1ccc(Oc2ccc(OC(C(=O)[O-])C)cc2)nc1

InChI:

InChI=1/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0425 kcal/mol

Physical Properties
Molecular Weight: 326.25 g/mol	logS: -3.91114	SlogP: 2.7214	Reactive groups: 0

Topological Properties
Globularity: 0.0649675	Sterimol/B1: 2.17148	Sterimol/B2: 3.55973	Sterimol/B3: 4.89404
Sterimol/B4: 5.18569	Sterimol/L: 17.1462

Surface and Volume Properties
Accessible surface: 534.665	Positive charged surface: 241.687	Negative charged surface: 292.977	Volume: 267.875
Hydrophobic surface: 310.751	Hydrophilic surface: 223.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03213118
PUBCHEM-ZINC05141479