MMsINC Database Search


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MMsINC code: MMs01681425

Type: Ionized
Formula: C₁₃H₇FNO₅-

SMILES:

Fc1ccc(Oc2ccc(cc2[N+](=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C13H8FNO5/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4852 kcal/mol

Physical Properties
Molecular Weight: 276.199 g/mol	logS: -4.48265	SlogP: 1.8897	Reactive groups: 0

Topological Properties
Globularity: 0.116984	Sterimol/B1: 3.01803	Sterimol/B2: 4.54033	Sterimol/B3: 4.74206
Sterimol/B4: 5.0798	Sterimol/L: 13.906

Surface and Volume Properties
Accessible surface: 456.778	Positive charged surface: 168.559	Negative charged surface: 288.219	Volume: 224.875
Hydrophobic surface: 290.89	Hydrophilic surface: 165.888

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:

MMs01681424
ENAMINE-ZINC06590267