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MMsINC code: MMs03073013

Type: Ionized
Formula: C₁₆H₁₀FINO₂-

SMILES:

Ic1cc2c([nH]c(-c3ccccc3F)c2CC(=O)[O-])cc1

InChI:

InChI=1/C16H11FINO2/c17-13-4-2-1-3-10(13)16-12(8-15(20)21)11-7-9(18)5-6-14(11)19-16/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2641 kcal/mol

Physical Properties
Molecular Weight: 394.163 g/mol	logS: -5.64778	SlogP: 2.87097	Reactive groups: 0

Topological Properties
Globularity: 0.0468386	Sterimol/B1: 2.33244	Sterimol/B2: 3.76573	Sterimol/B3: 4.7903
Sterimol/B4: 5.24869	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 511.832	Positive charged surface: 189.872	Negative charged surface: 317.033	Volume: 276
Hydrophobic surface: 418.68	Hydrophilic surface: 93.152

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

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Parent related molecule:

MMs03073012
PUBCHEM-ZINC03759935