MMsINC Database Search


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MMsINC code: MMs00292824

Type: Tautomer
Formula: C₂₀H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C\N=C/C=1C(=O)CC(CC=1O)c1ccccc1

InChI:

InChI=1/C20H18FNO2/c21-17-8-6-14(7-9-17)12-22-13-18-19(23)10-16(11-20(18)24)15-4-2-1-3-5-15/h1-9,13,16,23H,10-12H2/b22-13+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10483e+08 kcal/mol

Physical Properties
Molecular Weight: 323.367 g/mol	logS: -3.91819	SlogP: 4.6217	Reactive groups: 1

Topological Properties
Globularity: 0.0737821	Sterimol/B1: 3.30464	Sterimol/B2: 3.73743	Sterimol/B3: 4.04659
Sterimol/B4: 5.42081	Sterimol/L: 17.7003

Surface and Volume Properties
Accessible surface: 584.25	Positive charged surface: 328.233	Negative charged surface: 256.017	Volume: 314.125
Hydrophobic surface: 490.493	Hydrophilic surface: 93.757

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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Parent related molecule:

MMs00292822
ASINEX-ZINC03899612