MMsINC Database Search


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MMsINC code: MMs01526707

Type: Ionized
Formula: C₁₆H₁₁F₃NO₄-

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc(cc2)C(=O)[O-])ccc1

InChI:

InChI=1/C16H12F3NO4/c17-16(18,19)11-2-1-3-12(8-11)20-14(21)9-24-13-6-4-10(5-7-13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6575 kcal/mol

Physical Properties
Molecular Weight: 338.261 g/mol	logS: -4.71809	SlogP: 2.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0052109	Sterimol/B1: 2.43274	Sterimol/B2: 2.53656	Sterimol/B3: 2.62792
Sterimol/B4: 6.02245	Sterimol/L: 18.5964

Surface and Volume Properties
Accessible surface: 552.748	Positive charged surface: 225.179	Negative charged surface: 327.569	Volume: 278.125
Hydrophobic surface: 305.773	Hydrophilic surface: 246.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01526706
ENAMINE-ZINC03884636