MMsINC Database Search


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MMsINC code: MMs00099955

Type: Neutral
Formula: C₂₀H₁₆FNO₃

SMILES:

Fc1ccc(cc1)C1N(CC=C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H16FNO3/c1-2-12-22-17(13-8-10-15(21)11-9-13)16(19(24)20(22)25)18(23)14-6-4-3-5-7-14/h2-11,17,24H,1,12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1513 kcal/mol

Physical Properties
Molecular Weight: 337.35 g/mol	logS: -4.65381	SlogP: 3.6855	Reactive groups: 1

Topological Properties
Globularity: 0.180863	Sterimol/B1: 3.12906	Sterimol/B2: 3.8679	Sterimol/B3: 5.03075
Sterimol/B4: 7.35042	Sterimol/L: 14.7702

Surface and Volume Properties
Accessible surface: 561.771	Positive charged surface: 291.128	Negative charged surface: 270.643	Volume: 314.75
Hydrophobic surface: 404.104	Hydrophilic surface: 157.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00099956 ASINEX-ZINC00252211	MMs00099958 ASINEX-ZINC00252211	MMs00099957 ASINEX-ZINC00252211
MMs00099959 ASINEX-ZINC00252211