MMsINC Database Search


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MMsINC code: MMs00073907

Type: Ionized
Formula: C₁₅H₁₂FNO₄-2

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)[O-])c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C15H14FNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2173 kcal/mol

Physical Properties
Molecular Weight: 289.262 g/mol	logS: -2.99472	SlogP: -0.00703	Reactive groups: 0

Topological Properties
Globularity: 0.121771	Sterimol/B1: 2.5024	Sterimol/B2: 4.66539	Sterimol/B3: 4.66686
Sterimol/B4: 4.66725	Sterimol/L: 14.8993

Surface and Volume Properties
Accessible surface: 491.642	Positive charged surface: 229.075	Negative charged surface: 262.568	Volume: 257.125
Hydrophobic surface: 319.299	Hydrophilic surface: 172.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00073906
ASINEX-ZINC00094777