MMsINC Database Search


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MMsINC code: MMs00077383

Type: Neutral
Formula: C₁₆H₁₄FNO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C16H14FNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1155 kcal/mol

Physical Properties
Molecular Weight: 287.29 g/mol	logS: -3.47165	SlogP: 2.867	Reactive groups: 0

Topological Properties
Globularity: 0.150402	Sterimol/B1: 3.4723	Sterimol/B2: 4.00484	Sterimol/B3: 4.01409
Sterimol/B4: 7.42232	Sterimol/L: 13.7269

Surface and Volume Properties
Accessible surface: 516.913	Positive charged surface: 266.824	Negative charged surface: 250.089	Volume: 262.875
Hydrophobic surface: 403.275	Hydrophilic surface: 113.638

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

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Ions/Tautomers related molecules

MMs00077384
ASINEX-ZINC00116240