MMsINC Database Search


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MMsINC code: MMs00000489

Type: Ionized
Formula: C₉H₄F₂NO₂-

SMILES:

Fc1cc(F)cc2[nH]c(cc12)C(=O)[O-]

InChI:

InChI=1/C9H5F2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8708 kcal/mol

Physical Properties
Molecular Weight: 196.132 g/mol	logS: -2.64751	SlogP: 0.8096	Reactive groups: 0

Topological Properties
Globularity: 7.48059e-09	Sterimol/B1: 2.09724	Sterimol/B2: 2.09731	Sterimol/B3: 2.56896
Sterimol/B4: 5.65718	Sterimol/L: 11.0772

Surface and Volume Properties
Accessible surface: 344.047	Positive charged surface: 128.407	Negative charged surface: 209.83	Volume: 153.375
Hydrophobic surface: 223.278	Hydrophilic surface: 120.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00000488
ACDBLOCKS-ZINC02386972