MMsINC Database Search


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

MMsINC code: MMs02356631

Type: Neutral
Formula: C₁₃H₁₇ClO₃

SMILES:

ClC(C(O)C(OCC)=O)(CC)c1ccccc1

InChI:

InChI=1/C13H17ClO3/c1-3-13(14,10-8-6-5-7-9-10)11(15)12(16)17-4-2/h5-9,11,15H,3-4H2,1-2H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2847 kcal/mol

Physical Properties
Molecular Weight: 256.729 g/mol	logS: -3.18554	SlogP: 2.7662	Reactive groups: 1

Topological Properties
Globularity: 0.218237	Sterimol/B1: 2.41626	Sterimol/B2: 4.99554	Sterimol/B3: 5.26349
Sterimol/B4: 5.45115	Sterimol/L: 11.9395

Surface and Volume Properties
Accessible surface: 436.736	Positive charged surface: 263.872	Negative charged surface: 172.864	Volume: 244.875
Hydrophobic surface: 293.647	Hydrophilic surface: 143.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.