MMsINC Database Search


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MMsINC code: MMs02521565

Type: Ionized
Formula: C₁₄H₁₃FNO₃-

SMILES:

Fc1cc(NC(=O)C2CC=CCC2C(=O)[O-])ccc1

InChI:

InChI=1/C14H14FNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12H,6-7H2,(H,16,17)(H,18,19)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.80778 kcal/mol

Physical Properties
Molecular Weight: 262.26 g/mol	logS: -2.0697	SlogP: 1.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0354232	Sterimol/B1: 2.59124	Sterimol/B2: 2.75735	Sterimol/B3: 3.17816
Sterimol/B4: 6.07554	Sterimol/L: 14.5669

Surface and Volume Properties
Accessible surface: 456.786	Positive charged surface: 244.639	Negative charged surface: 212.147	Volume: 235.25
Hydrophobic surface: 335.664	Hydrophilic surface: 121.122

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:

MMs02521564
NIH-ZINC00439804