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MMsINC code: MMs02355015

Type: Ionized
Formula: C₁₂H₁₀FNO₆-2

SMILES:

Fc1ccc(OCC(=O)NC(CC(=O)[O-])C(=O)[O-])cc1

InChI:

InChI=1/C12H12FNO6/c13-7-1-3-8(4-2-7)20-6-10(15)14-9(12(18)19)5-11(16)17/h1-4,9H,5-6H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9815 kcal/mol

Physical Properties
Molecular Weight: 283.211 g/mol	logS: -2.29731	SlogP: -2.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0617882	Sterimol/B1: 2.77028	Sterimol/B2: 3.23081	Sterimol/B3: 4.55174
Sterimol/B4: 5.50153	Sterimol/L: 15.2643

Surface and Volume Properties
Accessible surface: 487.064	Positive charged surface: 217.045	Negative charged surface: 270.019	Volume: 233.625
Hydrophobic surface: 271.654	Hydrophilic surface: 215.41

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

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:

MMs02355014
NCID-ZINC01732250