MMsINC Database Search


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

MMsINC code: MMs02122854

Type: Ionized
Formula: C₁₁H₉FNO₃-

SMILES:

Fc1ccccc1NC(=O)C1CC1C(=O)[O-]

InChI:

InChI=1/C11H10FNO3/c12-8-3-1-2-4-9(8)13-10(14)6-5-7(6)11(15)16/h1-4,6-7H,5H2,(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4639 kcal/mol

Physical Properties
Molecular Weight: 222.195 g/mol	logS: -2.00181	SlogP: 0.1502	Reactive groups: 0

Topological Properties
Globularity: 0.0349664	Sterimol/B1: 2.47358	Sterimol/B2: 2.75213	Sterimol/B3: 3.18316
Sterimol/B4: 5.23356	Sterimol/L: 14.3495

Surface and Volume Properties
Accessible surface: 414.51	Positive charged surface: 200.317	Negative charged surface: 214.192	Volume: 194
Hydrophobic surface: 267.494	Hydrophilic surface: 147.016

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:

MMs02122853
KEYORGANICS-ZINC04105089