MMsINC Database Search


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MMsINC code: MMs00914132

Type: Ionized
Formula: C₁₅H₁₁F₃NO₃-

SMILES:

Fc1c(Nc2cc(ccc2)C)c(C(=O)[O-])c(F)c(F)c1OC

InChI:

InChI=1/C15H12F3NO3/c1-7-4-3-5-8(6-7)19-13-9(15(20)21)10(16)11(17)14(22-2)12(13)18/h3-6,19H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5432 kcal/mol

Physical Properties
Molecular Weight: 310.251 g/mol	logS: -4.64429	SlogP: 2.52802	Reactive groups: 0

Topological Properties
Globularity: 0.0385951	Sterimol/B1: 2.52786	Sterimol/B2: 3.86106	Sterimol/B3: 4.85417
Sterimol/B4: 5.81884	Sterimol/L: 14.384

Surface and Volume Properties
Accessible surface: 499.382	Positive charged surface: 280.176	Negative charged surface: 219.206	Volume: 256.625
Hydrophobic surface: 413.036	Hydrophilic surface: 86.346

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:

MMs00914131
CHEMDIV-ZINC03651455