MMsINC Database Search


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MMsINC code: MMs00292823

Type: Tautomer
Formula: C₂₀H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C\N=C/C1C(=O)CC(CC1=O)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/h1-9,13,16,18H,10-12H2/b22-13-/t16-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0109 kcal/mol

Physical Properties
Molecular Weight: 323.367 g/mol	logS: -3.81653	SlogP: 3.9949	Reactive groups: 0

Topological Properties
Globularity: 0.0712499	Sterimol/B1: 2.9708	Sterimol/B2: 3.27191	Sterimol/B3: 4.65699
Sterimol/B4: 6.16589	Sterimol/L: 17.4695

Surface and Volume Properties
Accessible surface: 568.894	Positive charged surface: 294.56	Negative charged surface: 274.334	Volume: 312.125
Hydrophobic surface: 464.593	Hydrophilic surface: 104.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00292822
ASINEX-ZINC03899612