MMsINC Database Search


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MMsINC code: MMs03068316

Type: Ionized
Formula: C₁₇H₉F₅NO₃-

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H10F5NO3/c18-8-1-3-10(13(19)5-8)16-12(7-15(24)25)11-6-9(26-17(20,21)22)2-4-14(11)23-16/h1-6,23H,7H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1582 kcal/mol

Physical Properties
Molecular Weight: 370.253 g/mol	logS: -6.14057	SlogP: 3.72397	Reactive groups: 0

Topological Properties
Globularity: 0.0562077	Sterimol/B1: 3.159	Sterimol/B2: 3.16788	Sterimol/B3: 3.78451
Sterimol/B4: 6.41372	Sterimol/L: 16.6561

Surface and Volume Properties
Accessible surface: 533.706	Positive charged surface: 193.51	Negative charged surface: 335.928	Volume: 281.125
Hydrophobic surface: 320.855	Hydrophilic surface: 212.851

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

search links for this molecule:

Parent related molecule:

MMs03068315
PUBCHEM-ZINC03746229