MMsINC Database Search


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MMsINC code: MMs02378305

Type: Neutral
Formula: C₁₆H₁₈FNO₃

SMILES:

Fc1ccc2c([nH]c3c2CCOC3(CC(O)=O)CC)c1C

InChI:

InChI=1/C16H18FNO3/c1-3-16(8-13(19)20)15-11(6-7-21-16)10-4-5-12(17)9(2)14(10)18-15/h4-5,18H,3,6-8H2,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8041 kcal/mol

Physical Properties
Molecular Weight: 291.322 g/mol	logS: -2.98996	SlogP: 3.57959	Reactive groups: 0

Topological Properties
Globularity: 0.21913	Sterimol/B1: 2.50822	Sterimol/B2: 3.85378	Sterimol/B3: 5.28094
Sterimol/B4: 6.72429	Sterimol/L: 12.7935

Surface and Volume Properties
Accessible surface: 490.994	Positive charged surface: 317.556	Negative charged surface: 168.556	Volume: 269.5
Hydrophobic surface: 378.896	Hydrophilic surface: 112.098

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

MMs02378306
NCID-ZINC02028079