MMsINC Database Search


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MMsINC code: MMs02999813

Type: Ionized
Formula: C₁₂H₈F₄NO₃-

SMILES:

Fc1ccc(cc1NC(=O)C1CC1C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C12H9F4NO3/c13-8-2-1-5(12(14,15)16)3-9(8)17-10(18)6-4-7(6)11(19)20/h1-3,6-7H,4H2,(H,17,18)(H,19,20)/p-1/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8347 kcal/mol

Physical Properties
Molecular Weight: 290.192 g/mol	logS: -3.05836	SlogP: 1.4805	Reactive groups: 0

Topological Properties
Globularity: 0.0493168	Sterimol/B1: 3.17589	Sterimol/B2: 3.49069	Sterimol/B3: 3.56427
Sterimol/B4: 4.96503	Sterimol/L: 12.8189

Surface and Volume Properties
Accessible surface: 445.49	Positive charged surface: 169.288	Negative charged surface: 276.202	Volume: 218
Hydrophobic surface: 219.245	Hydrophilic surface: 226.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02999812
PUBCHEM-ZINC03135755