MMsINC Database Search


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

MMsINC code: MMs00007803

Type: Neutral
Formula: C₁₂H₉ClFNO₃

SMILES:

Clc1cc2N(C=C(C(O)=O)C(=O)c2cc1F)CC

InChI:

InChI=1/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6332 kcal/mol

Physical Properties
Molecular Weight: 269.659 g/mol	logS: -3.40052	SlogP: 2.4702	Reactive groups: 1

Topological Properties
Globularity: 0.0552311	Sterimol/B1: 2.08181	Sterimol/B2: 2.42553	Sterimol/B3: 3.43273
Sterimol/B4: 8.03808	Sterimol/L: 13.1673

Surface and Volume Properties
Accessible surface: 429.211	Positive charged surface: 207.342	Negative charged surface: 221.868	Volume: 219.5
Hydrophobic surface: 271.232	Hydrophilic surface: 157.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00007804
ACROSORGANICS-ZINC00406649