MMsINC Database Search


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MMsINC code: MMs02636875

Type: Ionized
Formula: C₁₇H₉F₃NO₃-

SMILES:

Fc1cc2c(N(C=C(C(=O)[O-])C2=O)c2ccc(F)cc2F)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5789 kcal/mol

Physical Properties
Molecular Weight: 332.257 g/mol	logS: -5.17376	SlogP: 2.38052	Reactive groups: 1

Topological Properties
Globularity: 0.0951549	Sterimol/B1: 1.969	Sterimol/B2: 2.91539	Sterimol/B3: 3.90727
Sterimol/B4: 10.2219	Sterimol/L: 12.9181

Surface and Volume Properties
Accessible surface: 506.617	Positive charged surface: 211.562	Negative charged surface: 295.055	Volume: 271
Hydrophobic surface: 379.086	Hydrophilic surface: 127.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02636874
PUBCHEM-ZINC00180068