MMsINC Database Search


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MMsINC code: MMs02265347

Type: Ionized
Formula: C₉H₉FNO₃-

SMILES:

Fc1ccc(cc1)C(O)C(N)C(=O)[O-]

InChI:

InChI=1/C9H10FNO3/c10-6-3-1-5(2-4-6)8(12)7(11)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3427 kcal/mol

Physical Properties
Molecular Weight: 198.173 g/mol	logS: -1.39853	SlogP: -0.9682	Reactive groups: 0

Topological Properties
Globularity: 0.133052	Sterimol/B1: 2.40443	Sterimol/B2: 2.46928	Sterimol/B3: 3.84964
Sterimol/B4: 4.61977	Sterimol/L: 12.0639

Surface and Volume Properties
Accessible surface: 365.842	Positive charged surface: 179.685	Negative charged surface: 186.157	Volume: 170.875
Hydrophobic surface: 210.833	Hydrophilic surface: 155.009

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

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:

MMs02265346
NCID-ZINC01615737