MMsINC Database Search


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MMsINC code: MMs03359731

Type: Ionized
Formula: C₁₆H₁₅FNO₃-

SMILES:

Fc1ccccc1COc1cc(ccc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C16H16FNO3/c1-16(18,15(19)20)12-6-4-7-13(9-12)21-10-11-5-2-3-8-14(11)17/h2-9H,10,18H2,1H3,(H,19,20)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5236 kcal/mol

Physical Properties
Molecular Weight: 288.298 g/mol	logS: -3.74656	SlogP: 1.9064	Reactive groups: 0

Topological Properties
Globularity: 0.0350098	Sterimol/B1: 3.52287	Sterimol/B2: 3.94533	Sterimol/B3: 4.62093
Sterimol/B4: 5.27773	Sterimol/L: 15.6107

Surface and Volume Properties
Accessible surface: 520.386	Positive charged surface: 267.439	Negative charged surface: 252.947	Volume: 269.375
Hydrophobic surface: 385.376	Hydrophilic surface: 135.01

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

search links for this molecule:

Parent related molecule:

MMs03359730
PUBCHEM-ZINC05723635