MMsINC Database Search


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MMsINC code: MMs01433846

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccccc1NC(=O)COC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C17H16FNO3/c1-11-7-8-13(12(2)9-11)17(21)22-10-16(20)19-15-6-4-3-5-14(15)18/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4621 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -5.00586	SlogP: 3.23804	Reactive groups: 0

Topological Properties
Globularity: 0.00872958	Sterimol/B1: 2.45209	Sterimol/B2: 2.53355	Sterimol/B3: 2.79008
Sterimol/B4: 6.40541	Sterimol/L: 17.9196

Surface and Volume Properties
Accessible surface: 555.649	Positive charged surface: 323.476	Negative charged surface: 232.173	Volume: 282.125
Hydrophobic surface: 484.303	Hydrophilic surface: 71.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.