MMsINC Database Search


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MMsINC code: MMs01224460

Type: Ionized
Formula: C₁₀H₈F₂NO₄-

SMILES:

FC(F)Oc1ccccc1C(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H9F2NO4/c11-10(12)17-7-4-2-1-3-6(7)9(16)13-5-8(14)15/h1-4,10H,5H2,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3342 kcal/mol

Physical Properties
Molecular Weight: 244.173 g/mol	logS: -1.92155	SlogP: 0.1876	Reactive groups: 0

Topological Properties
Globularity: 0.0563356	Sterimol/B1: 2.56835	Sterimol/B2: 3.01322	Sterimol/B3: 3.32187
Sterimol/B4: 7.44101	Sterimol/L: 12.4745

Surface and Volume Properties
Accessible surface: 423.654	Positive charged surface: 202.267	Negative charged surface: 221.387	Volume: 196.125
Hydrophobic surface: 210.343	Hydrophilic surface: 213.311

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:

MMs01224459
ENAMINE-ZINC00119255