MMsINC Database Search


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

MMsINC code: MMs02265352

Type: Neutral
Formula: C₉H₁₀FNO₃

SMILES:

Fc1ccc(cc1)C(O)C(N)C(O)=O

InChI:

InChI=1/C9H10FNO3/c10-6-3-1-5(2-4-6)8(12)7(11)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5528 kcal/mol

Physical Properties
Molecular Weight: 199.181 g/mol	logS: -1.13808	SlogP: 0.3665	Reactive groups: 0

Topological Properties
Globularity: 0.0868291	Sterimol/B1: 2.43483	Sterimol/B2: 2.49086	Sterimol/B3: 3.6945
Sterimol/B4: 4.68732	Sterimol/L: 12.177

Surface and Volume Properties
Accessible surface: 367.418	Positive charged surface: 197.688	Negative charged surface: 169.729	Volume: 173.25
Hydrophobic surface: 198.563	Hydrophilic surface: 168.855

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02265353
NCID-ZINC01615740