MMsINC Database Search


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

MMsINC code: MMs03315306

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C12H16Cl2N2O2/c13-5-7-16(8-6-14)10-3-1-9(2-4-10)11(15)12(17)18/h1-4,11H,5-8,15H2,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9638 kcal/mol

Physical Properties
Molecular Weight: 291.178 g/mol	logS: -2.50361	SlogP: 2.1505	Reactive groups: 1

Topological Properties
Globularity: 0.13028	Sterimol/B1: 3.83299	Sterimol/B2: 3.92842	Sterimol/B3: 3.99327
Sterimol/B4: 7.20706	Sterimol/L: 12.754

Surface and Volume Properties
Accessible surface: 507.977	Positive charged surface: 260.313	Negative charged surface: 247.664	Volume: 260.875
Hydrophobic surface: 208.952	Hydrophilic surface: 299.025

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03315307
PUBCHEM-ZINC05589173