MMsINC Database Search


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MMsINC code: MMs03163506

Type: Ionized
Formula: C₁₄H₇F₃NO₅-

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C14H8F3NO5/c15-14(16,17)9-3-6-12(11(7-9)18(21)22)23-10-4-1-8(2-5-10)13(19)20/h1-7H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4224 kcal/mol

Physical Properties
Molecular Weight: 326.206 g/mol	logS: -5.24422	SlogP: 3.0809	Reactive groups: 0

Topological Properties
Globularity: 0.103051	Sterimol/B1: 2.45278	Sterimol/B2: 3.89234	Sterimol/B3: 4.91183
Sterimol/B4: 5.75364	Sterimol/L: 14.9154

Surface and Volume Properties
Accessible surface: 499.435	Positive charged surface: 148.798	Negative charged surface: 350.637	Volume: 249
Hydrophobic surface: 226.165	Hydrophilic surface: 273.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03163505
PUBCHEM-ZINC04725269