MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00774148

Type: Ionized
Formula: C₁₅H₁₅FNO₃-

SMILES:

Fc1ccc(cc1NC(=O)C1CC=CCC1C(=O)[O-])C

InChI:

InChI=1/C15H16FNO3/c1-9-6-7-12(16)13(8-9)17-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11H,4-5H2,1H3,(H,17,18)(H,19,20)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3378 kcal/mol

Physical Properties
Molecular Weight: 276.287 g/mol	logS: -2.54362	SlogP: 1.40492	Reactive groups: 0

Topological Properties
Globularity: 0.10054	Sterimol/B1: 2.32101	Sterimol/B2: 3.18812	Sterimol/B3: 3.80268
Sterimol/B4: 6.75995	Sterimol/L: 12.5914

Surface and Volume Properties
Accessible surface: 474.792	Positive charged surface: 279.223	Negative charged surface: 195.569	Volume: 254.375
Hydrophobic surface: 364.47	Hydrophilic surface: 110.322

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:

MMs00774147
CHEMBRIDGE-ZINC04648234