MMsINC Database Search


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MMsINC code: MMs03073016

Type: Neutral
Formula: C₁₆H₁₁FINO₂

SMILES:

Ic1cc2c([nH]c(-c3ccc(F)cc3)c2CC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8896 kcal/mol

Physical Properties
Molecular Weight: 395.171 g/mol	logS: -5.38733	SlogP: 4.20567	Reactive groups: 0

Topological Properties
Globularity: 0.0534962	Sterimol/B1: 2.5572	Sterimol/B2: 2.6588	Sterimol/B3: 3.65756
Sterimol/B4: 7.59523	Sterimol/L: 15.828

Surface and Volume Properties
Accessible surface: 518.345	Positive charged surface: 217.147	Negative charged surface: 298.01	Volume: 278.125
Hydrophobic surface: 414.795	Hydrophilic surface: 103.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03073017
PUBCHEM-ZINC03759937