MMsINC Database Search


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MMsINC code: MMs00044377

Type: Ionized
Formula: C₁₀H₄F₄NO₂-

SMILES:

Fc1c(F)c(F)c2[nH]cc(c2c1F)CC(=O)[O-]

InChI:

InChI=1/C10H5F4NO2/c11-6-5-3(1-4(16)17)2-15-10(5)9(14)8(13)7(6)12/h2,15H,1H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7278 kcal/mol

Physical Properties
Molecular Weight: 246.139 g/mol	logS: -3.14602	SlogP: 1.01667	Reactive groups: 0

Topological Properties
Globularity: 0.0620287	Sterimol/B1: 2.56572	Sterimol/B2: 2.68788	Sterimol/B3: 3.70994
Sterimol/B4: 5.80568	Sterimol/L: 11.837

Surface and Volume Properties
Accessible surface: 379.583	Positive charged surface: 142.623	Negative charged surface: 232.009	Volume: 174.75
Hydrophobic surface: 246.773	Hydrophilic surface: 132.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00044376
APOLLO-ZINC00154254