MMsINC Database Search


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

MMsINC code: MMs00793952

Type: Ionized
Formula: C₁₅H₉Cl₃NO₄-

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)ccc1C(=O)[O-]

InChI:

InChI=1/C15H10Cl3NO4/c16-8-2-4-13(11(18)5-8)23-7-14(20)19-12-6-9(17)1-3-10(12)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9627 kcal/mol

Physical Properties
Molecular Weight: 373.599 g/mol	logS: -5.86441	SlogP: 3.0278	Reactive groups: 0

Topological Properties
Globularity: 0.00292994	Sterimol/B1: 2.38534	Sterimol/B2: 2.38719	Sterimol/B3: 4.73515
Sterimol/B4: 5.6604	Sterimol/L: 17.8442

Surface and Volume Properties
Accessible surface: 574.586	Positive charged surface: 194.271	Negative charged surface: 380.314	Volume: 297.75
Hydrophobic surface: 458.484	Hydrophilic surface: 116.102

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:

MMs00793951
CHEMBRIDGE-ZINC04825627