MMsINC Database Search


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

MMsINC code: MMs00825319

Type: Ionized
Formula: C₁₅H₁₄Cl₂NO₃-

SMILES:

ClC(Cl)=CC1C(C)(C)C1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H15Cl2NO3/c1-15(2)10(7-11(16)17)12(15)13(19)18-9-5-3-8(4-6-9)14(20)21/h3-7,10,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0827 kcal/mol

Physical Properties
Molecular Weight: 327.187 g/mol	logS: -4.86872	SlogP: 2.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0570402	Sterimol/B1: 2.5029	Sterimol/B2: 3.01299	Sterimol/B3: 4.54684
Sterimol/B4: 7.45787	Sterimol/L: 15.7584

Surface and Volume Properties
Accessible surface: 544.472	Positive charged surface: 227.729	Negative charged surface: 316.744	Volume: 290.5
Hydrophobic surface: 417.703	Hydrophilic surface: 126.769

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

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:

MMs00825318
CHEMBRIDGE-ZINC05008223