MMsINC Database Search


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

MMsINC code: MMs01990327

Type: Ionized
Formula: C₁₈H₁₅Cl₂N₂O₃-

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCN(CC1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H16Cl2N2O3/c19-13-4-5-15(16(20)11-13)17(23)22-8-6-21(7-9-22)14-3-1-2-12(10-14)18(24)25/h1-5,10-11H,6-9H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2116 kcal/mol

Physical Properties
Molecular Weight: 378.235 g/mol	logS: -4.99404	SlogP: 2.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0788633	Sterimol/B1: 3.51354	Sterimol/B2: 3.88778	Sterimol/B3: 4.32524
Sterimol/B4: 6.27978	Sterimol/L: 17.0428

Surface and Volume Properties
Accessible surface: 586.029	Positive charged surface: 269.743	Negative charged surface: 316.285	Volume: 327.25
Hydrophobic surface: 454.504	Hydrophilic surface: 131.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01990326
IFLAB-ZINC02457211