MMsINC Database Search


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MMsINC code: MMs01971730

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NCC(O)=O)C

InChI:

InChI=1/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7289 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.51145	SlogP: 2.797	Reactive groups: 0

Topological Properties
Globularity: 0.0429203	Sterimol/B1: 2.32271	Sterimol/B2: 2.394	Sterimol/B3: 4.54756
Sterimol/B4: 6.21738	Sterimol/L: 18.4143

Surface and Volume Properties
Accessible surface: 548.986	Positive charged surface: 312.824	Negative charged surface: 231.145	Volume: 281.125
Hydrophobic surface: 387.724	Hydrophilic surface: 161.262

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

MMs01971731
IBS-ZINC06764358