MMsINC Database Search


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

MMsINC code: MMs00082384

Type: Ionized
Formula: C₁₀H₉FNO₃-

SMILES:

Fc1ccc(cc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C10H10FNO3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)(H,14,15)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6748 kcal/mol

Physical Properties
Molecular Weight: 210.184 g/mol	logS: -2.40949	SlogP: -0.3061	Reactive groups: 0

Topological Properties
Globularity: 0.0699747	Sterimol/B1: 2.14213	Sterimol/B2: 3.35447	Sterimol/B3: 4.06206
Sterimol/B4: 4.32775	Sterimol/L: 12.9984

Surface and Volume Properties
Accessible surface: 394.435	Positive charged surface: 187.891	Negative charged surface: 206.545	Volume: 183.75
Hydrophobic surface: 256.715	Hydrophilic surface: 137.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00082383
ASINEX-ZINC00146182