MMsINC Database Search


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MMsINC code: MMs00616887

Type: Tautomer
Formula: C₁₅H₁₄FNO₃

SMILES:

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

InChI:

InChI=1/C15H14FNO3/c1-3-8-17-13(10-4-6-11(16)7-5-10)12(9(2)18)14(19)15(17)20/h3-7,13,18H,1,8H2,2H3/b12-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9004 kcal/mol

Physical Properties
Molecular Weight: 275.279 g/mol	logS: -2.89327	SlogP: 2.3916	Reactive groups: 1

Topological Properties
Globularity: 0.206987	Sterimol/B1: 3.54286	Sterimol/B2: 3.88578	Sterimol/B3: 4.78941
Sterimol/B4: 5.74051	Sterimol/L: 12.0071

Surface and Volume Properties
Accessible surface: 452.793	Positive charged surface: 241.118	Negative charged surface: 211.674	Volume: 251.5
Hydrophobic surface: 312.998	Hydrophilic surface: 139.795

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

search links for this molecule:

Parent related molecule:

MMs00616884
CHEMBRIDGE-ZINC00443846