MMsINC Database Search


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MMsINC code: MMs03071127

Type: Ionized
Formula: C₁₇H₉F₃NO₃-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1cc(F)ccc1OC

InChI:

InChI=1/C17H10F3NO3/c1-24-15-3-2-8(18)4-12(15)14-7-11(17(22)23)10-5-9(19)6-13(20)16(10)21-14/h2-7H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7629 kcal/mol

Physical Properties
Molecular Weight: 332.257 g/mol	logS: -5.53377	SlogP: 2.6912	Reactive groups: 0

Topological Properties
Globularity: 0.103649	Sterimol/B1: 2.02328	Sterimol/B2: 2.50977	Sterimol/B3: 4.74216
Sterimol/B4: 8.2652	Sterimol/L: 14.4684

Surface and Volume Properties
Accessible surface: 512.558	Positive charged surface: 234.053	Negative charged surface: 271.727	Volume: 271.5
Hydrophobic surface: 409.229	Hydrophilic surface: 103.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03071126
PUBCHEM-ZINC03756431