MMsINC Database Search


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

MMsINC code: MMs02333712

Type: Ionized
Formula: C₁₈H₁₇Cl₂N₂O₃-

SMILES:

ClCCN(CCCl)c1ccc(cc1)\C=N\c1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C18H18Cl2N2O3/c19-7-9-22(10-8-20)15-4-1-13(2-5-15)12-21-14-3-6-16(18(24)25)17(23)11-14/h1-6,11-12,23H,7-10H2,(H,24,25)/p-1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5653 kcal/mol

Physical Properties
Molecular Weight: 380.251 g/mol	logS: -4.63549	SlogP: 2.7903	Reactive groups: 1

Topological Properties
Globularity: 0.0460277	Sterimol/B1: 3.18132	Sterimol/B2: 4.27874	Sterimol/B3: 4.39435
Sterimol/B4: 6.84068	Sterimol/L: 18.6431

Surface and Volume Properties
Accessible surface: 628.264	Positive charged surface: 296.01	Negative charged surface: 332.254	Volume: 339.25
Hydrophobic surface: 346.963	Hydrophilic surface: 281.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs02333711
NCID-ZINC01705078