MMsINC Database Search


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MMsINC code: MMs00052882

Type: Ionized
Formula: C₇H₂F₂NO₄-

SMILES:

Fc1cc(F)c([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C7H3F2NO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.389 kcal/mol

Physical Properties
Molecular Weight: 202.092 g/mol	logS: -2.99492	SlogP: 0.2365	Reactive groups: 0

Topological Properties
Globularity: 0.0249131	Sterimol/B1: 2.55217	Sterimol/B2: 2.61595	Sterimol/B3: 3.01957
Sterimol/B4: 5.36729	Sterimol/L: 10.5197

Surface and Volume Properties
Accessible surface: 323.537	Positive charged surface: 87.6711	Negative charged surface: 235.866	Volume: 140.25
Hydrophobic surface: 155.018	Hydrophilic surface: 168.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00052881
APOLLO-ZINC02527709