MMsINC Database Search


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

MMsINC code: MMs02648518

Type: Ionized
Formula: C₁₈H₁₅FNO₄-

SMILES:

Fc1ccc(cc1)C1N(C(=O)CC1C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C18H16FNO4/c1-24-14-8-6-13(7-9-14)20-16(21)10-15(18(22)23)17(20)11-2-4-12(19)5-3-11/h2-9,15,17H,10H2,1H3,(H,22,23)/p-1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9157 kcal/mol

Physical Properties
Molecular Weight: 328.319 g/mol	logS: -3.63777	SlogP: 1.7739	Reactive groups: 0

Topological Properties
Globularity: 0.134894	Sterimol/B1: 3.66438	Sterimol/B2: 4.30793	Sterimol/B3: 5.35785
Sterimol/B4: 5.9949	Sterimol/L: 14.8576

Surface and Volume Properties
Accessible surface: 539.534	Positive charged surface: 308.274	Negative charged surface: 231.26	Volume: 297.5
Hydrophobic surface: 418.58	Hydrophilic surface: 120.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02648517
PUBCHEM-ZINC00269751