MMsINC Database Search


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MMsINC code: MMs01753682

Type: Tautomer
Formula: C₁₈H₁₄FNO₃

SMILES:

Fc1ccccc1C\1NC(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C

InChI:

InChI=1/C18H14FNO3/c1-10-6-8-11(9-7-10)16(21)14-15(20-18(23)17(14)22)12-4-2-3-5-13(12)19/h2-9,15,21H,1H3,(H,20,23)/b16-14-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0935 kcal/mol

Physical Properties
Molecular Weight: 311.312 g/mol	logS: -4.73749	SlogP: 2.93892	Reactive groups: 1

Topological Properties
Globularity: 0.28147	Sterimol/B1: 3.22576	Sterimol/B2: 4.39643	Sterimol/B3: 5.06927
Sterimol/B4: 5.90696	Sterimol/L: 13.6512

Surface and Volume Properties
Accessible surface: 498.729	Positive charged surface: 271.957	Negative charged surface: 226.772	Volume: 282
Hydrophobic surface: 348.677	Hydrophilic surface: 150.052

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01753680
IBS-ZINC00549708