MMsINC Database Search


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MMsINC code: MMs01728832

Type: Neutral
Formula: C₁₆H₁₀FNO₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C16H10FNO2/c17-11-7-5-10(6-8-11)15(19)9-13-12-3-1-2-4-14(12)18-16(13)20/h1-9H,(H,18,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6926 kcal/mol

Physical Properties
Molecular Weight: 267.259 g/mol	logS: -4.61901	SlogP: 3.0441	Reactive groups: 1

Topological Properties
Globularity: 0.00100324	Sterimol/B1: 2.1259	Sterimol/B2: 2.32848	Sterimol/B3: 2.53027
Sterimol/B4: 6.563	Sterimol/L: 15.5404

Surface and Volume Properties
Accessible surface: 469.798	Positive charged surface: 234.601	Negative charged surface: 235.197	Volume: 241.125
Hydrophobic surface: 378.501	Hydrophilic surface: 91.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01728833
IBS-ZINC00047957