MMsINC Database Search


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MMsINC code: MMs02122921

Type: Ionized
Formula: C₁₀H₉FNO₄-

SMILES:

Fc1ccc(OCC(=O)NCC(=O)[O-])cc1

InChI:

InChI=1/C10H10FNO4/c11-7-1-3-8(4-2-7)16-6-9(13)12-5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.069 kcal/mol

Physical Properties
Molecular Weight: 226.183 g/mol	logS: -2.1591	SlogP: -0.9294	Reactive groups: 0

Topological Properties
Globularity: 0.00990476	Sterimol/B1: 2.38461	Sterimol/B2: 2.38724	Sterimol/B3: 2.54933
Sterimol/B4: 5.26995	Sterimol/L: 15.6005

Surface and Volume Properties
Accessible surface: 432.774	Positive charged surface: 222.109	Negative charged surface: 210.665	Volume: 191.75
Hydrophobic surface: 278.167	Hydrophilic surface: 154.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02122920
KEYORGANICS-ZINC04105129