MMsINC Database Search


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MMsINC code: MMs00700835

Type: Tautomer
Formula: C₁₆H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C1N(CCCC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C16H18FNO3/c1-3-4-9-18-14(11-5-7-12(17)8-6-11)13(10(2)19)15(20)16(18)21/h5-8,14,20H,3-4,9H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5692 kcal/mol

Physical Properties
Molecular Weight: 291.322 g/mol	logS: -3.44124	SlogP: 3.0057	Reactive groups: 1

Topological Properties
Globularity: 0.22228	Sterimol/B1: 3.05541	Sterimol/B2: 5.05743	Sterimol/B3: 5.34176
Sterimol/B4: 6.06102	Sterimol/L: 12.7337

Surface and Volume Properties
Accessible surface: 516.09	Positive charged surface: 305.667	Negative charged surface: 210.423	Volume: 275.125
Hydrophobic surface: 375.736	Hydrophilic surface: 140.354

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:

MMs00700834
CHEMBRIDGE-ZINC02050042