MMsINC Database Search


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MMsINC code: MMs03067459

Type: Ionized
Formula: C₁₇H₁₀F₄NO₂-

SMILES:

Fc1c2[nH]c(-c3ccccc3C(F)(F)F)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H11F4NO2/c18-13-7-3-5-9-11(8-14(23)24)15(22-16(9)13)10-4-1-2-6-12(10)17(19,20)21/h1-7,22H,8H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2798 kcal/mol

Physical Properties
Molecular Weight: 336.264 g/mol	logS: -5.71281	SlogP: 3.59667	Reactive groups: 0

Topological Properties
Globularity: 0.105546	Sterimol/B1: 2.097	Sterimol/B2: 4.42773	Sterimol/B3: 4.72767
Sterimol/B4: 5.68946	Sterimol/L: 13.9456

Surface and Volume Properties
Accessible surface: 500.77	Positive charged surface: 196.078	Negative charged surface: 300.056	Volume: 274.125
Hydrophobic surface: 335.034	Hydrophilic surface: 165.736

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:

MMs03067458
PUBCHEM-ZINC03742549