MMsINC Database Search


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

MMsINC code: MMs02265013

Type: Ionized
Formula: C₁₃H₁₁Cl₂N₂O₃-

SMILES:

ClC(Cl)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H12Cl2N2O3/c14-11(15)12(18)17-10(13(19)20)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-11,16H,5H2,(H,17,18)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8553 kcal/mol

Physical Properties
Molecular Weight: 314.148 g/mol	logS: -3.54996	SlogP: 1.16867	Reactive groups: 0

Topological Properties
Globularity: 0.256282	Sterimol/B1: 2.18643	Sterimol/B2: 4.53226	Sterimol/B3: 5.37468
Sterimol/B4: 5.68335	Sterimol/L: 12.1254

Surface and Volume Properties
Accessible surface: 479.811	Positive charged surface: 201.199	Negative charged surface: 275.736	Volume: 261.125
Hydrophobic surface: 221.611	Hydrophilic surface: 258.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02265012
NCID-ZINC01615333