MMsINC Database Search


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

MMsINC code: MMs02348314

Type: Neutral
Formula: C₁₃H₁₅ClFNO₃

SMILES:

ClCCN(CCF)c1ccc(cc1)CC(=O)C(O)=O

InChI:

InChI=1/C13H15ClFNO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1405 kcal/mol

Physical Properties
Molecular Weight: 287.718 g/mol	logS: -2.76348	SlogP: 1.89747	Reactive groups: 1

Topological Properties
Globularity: 0.0748276	Sterimol/B1: 3.19371	Sterimol/B2: 3.23417	Sterimol/B3: 4.02906
Sterimol/B4: 6.29619	Sterimol/L: 14.9698

Surface and Volume Properties
Accessible surface: 505.537	Positive charged surface: 272.889	Negative charged surface: 232.649	Volume: 254.5
Hydrophobic surface: 248.961	Hydrophilic surface: 256.576

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

MMs02348315
NCID-ZINC01724308