MMsINC Database Search


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MMsINC code: MMs01971728

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5872 kcal/mol

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

Topological Properties
Globularity: 0.0666582	Sterimol/B1: 2.26043	Sterimol/B2: 3.83954	Sterimol/B3: 3.96276
Sterimol/B4: 6.0492	Sterimol/L: 18.41

Surface and Volume Properties
Accessible surface: 544.993	Positive charged surface: 310.525	Negative charged surface: 228.917	Volume: 281.125
Hydrophobic surface: 386.388	Hydrophilic surface: 158.605

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

MMs01971729
IBS-ZINC06764357