MMsINC Database Search


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MMsINC code: MMs02362145

Type: Ionized
Formula: C₁₃H₁₃FNO₄-

SMILES:

Fc1cc2n(ccc2cc1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C13H13FNO4/c14-8-2-1-7-3-4-15(9(7)5-8)13-12(18)11(17)10(6-16)19-13/h1-5,10-13,16-17H,6H2/q-1/t10-,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2226 kcal/mol

Physical Properties
Molecular Weight: 266.248 g/mol	logS: -1.49988	SlogP: 0.9256	Reactive groups: 0

Topological Properties
Globularity: 0.0805476	Sterimol/B1: 3.19359	Sterimol/B2: 3.38453	Sterimol/B3: 3.79074
Sterimol/B4: 5.32676	Sterimol/L: 13.6625

Surface and Volume Properties
Accessible surface: 447.916	Positive charged surface: 240.237	Negative charged surface: 201.979	Volume: 233
Hydrophobic surface: 325.295	Hydrophilic surface: 122.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02362144
NCID-ZINC01751056