MMsINC Database Search


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MMsINC code: MMs01971690

Type: Ionized
Formula: C₁₈H₁₇FNO₃-

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9001 kcal/mol

Physical Properties
Molecular Weight: 314.336 g/mol	logS: -5.09911	SlogP: 1.8508	Reactive groups: 0

Topological Properties
Globularity: 0.0652311	Sterimol/B1: 2.34064	Sterimol/B2: 2.85532	Sterimol/B3: 4.61535
Sterimol/B4: 6.71371	Sterimol/L: 18.45

Surface and Volume Properties
Accessible surface: 566.211	Positive charged surface: 302.402	Negative charged surface: 258.602	Volume: 301.25
Hydrophobic surface: 419.987	Hydrophilic surface: 146.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01971689
IBS-ZINC06764329