MMsINC Database Search


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

MMsINC code: MMs03913841

Type: Neutral
Formula: C₁₂H₁₄Cl₃NO₃

SMILES:

ClC(Cl)(Cl)C(OCc1ccccc1)NC(OCC)=O

InChI:

InChI=1/C12H14Cl3NO3/c1-2-18-11(17)16-10(12(13,14)15)19-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2499 kcal/mol

Physical Properties
Molecular Weight: 326.607 g/mol	logS: -4.36617	SlogP: 4.3319	Reactive groups: 0

Topological Properties
Globularity: 0.0935489	Sterimol/B1: 2.14798	Sterimol/B2: 3.49808	Sterimol/B3: 4.26981
Sterimol/B4: 8.36803	Sterimol/L: 14.5048

Surface and Volume Properties
Accessible surface: 540.759	Positive charged surface: 246.543	Negative charged surface: 294.217	Volume: 274
Hydrophobic surface: 309.68	Hydrophilic surface: 231.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.