MMsINC Database Search


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MMsINC code: MMs00398703

Type: Ionized
Formula: C₁₅H₁₃F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)C=2CCCCC=2C(=O)[O-])ccc1

InChI:

InChI=1/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8H,1-2,6-7H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5626 kcal/mol

Physical Properties
Molecular Weight: 312.267 g/mol	logS: -4.36793	SlogP: 2.5759	Reactive groups: 0

Topological Properties
Globularity: 0.0406518	Sterimol/B1: 2.48623	Sterimol/B2: 3.16483	Sterimol/B3: 3.74845
Sterimol/B4: 6.59241	Sterimol/L: 15.0707

Surface and Volume Properties
Accessible surface: 498.772	Positive charged surface: 236.826	Negative charged surface: 261.945	Volume: 261
Hydrophobic surface: 299.286	Hydrophilic surface: 199.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00398702
ASINEX-ZINC04898508