MMsINC Database Search


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

MMsINC code: MMs02242594

Type: Neutral
Formula: C₁₁H₁₃ClO₃

SMILES:

ClCC(OC(COc1ccccc1)C)=O

InChI:

InChI=1/C11H13ClO3/c1-9(15-11(13)7-12)8-14-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4084 kcal/mol

Physical Properties
Molecular Weight: 228.675 g/mol	logS: -2.93592	SlogP: 2.2359	Reactive groups: 1

Topological Properties
Globularity: 0.119295	Sterimol/B1: 2.15039	Sterimol/B2: 2.46801	Sterimol/B3: 4.88451
Sterimol/B4: 5.29263	Sterimol/L: 15.1722

Surface and Volume Properties
Accessible surface: 452.631	Positive charged surface: 253.799	Negative charged surface: 198.832	Volume: 213.625
Hydrophobic surface: 326.388	Hydrophilic surface: 126.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.