MMsINC Database Search


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MMsINC code: MMs03071225

Type: Ionized
Formula: C₁₆H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C16H14F3NO2/c17-16(18,19)12-7-3-6-10-11(15(21)22)8-13(20-14(10)12)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9557 kcal/mol

Physical Properties
Molecular Weight: 308.279 g/mol	logS: -4.90515	SlogP: 3.5862	Reactive groups: 0

Topological Properties
Globularity: 0.0752464	Sterimol/B1: 3.34574	Sterimol/B2: 3.42398	Sterimol/B3: 5.19357
Sterimol/B4: 5.56616	Sterimol/L: 13.3342

Surface and Volume Properties
Accessible surface: 493.916	Positive charged surface: 235.684	Negative charged surface: 252.695	Volume: 261.125
Hydrophobic surface: 310.04	Hydrophilic surface: 183.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03071224
PUBCHEM-ZINC03756560