MMsINC Database Search


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

MMsINC code: MMs02221122

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc(ccc1)C(N)C(O)=O

InChI:

InChI=1/C12H16Cl2N2O2/c13-4-6-16(7-5-14)10-3-1-2-9(8-10)11(15)12(17)18/h1-3,8,11H,4-7,15H2,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0919 kcal/mol

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

Topological Properties
Globularity: 0.108295	Sterimol/B1: 2.29801	Sterimol/B2: 2.47274	Sterimol/B3: 4.14275
Sterimol/B4: 8.64028	Sterimol/L: 13.6582

Surface and Volume Properties
Accessible surface: 506.707	Positive charged surface: 255.504	Negative charged surface: 251.204	Volume: 258.875
Hydrophobic surface: 211.574	Hydrophilic surface: 295.133

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

MMs02221123
NCID-ZINC01558049