MMsINC Database Search


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

MMsINC code: MMs02886840

Type: Ionized
Formula: C₁₆H₁₀Cl₂NO₃-

SMILES:

Clc1cc(N\C=C\C(=O)c2ccc(Cl)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11Cl2NO3/c17-11-3-1-10(2-4-11)15(20)7-8-19-14-9-12(18)5-6-13(14)16(21)22/h1-9,19H,(H,21,22)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4837 kcal/mol

Physical Properties
Molecular Weight: 335.166 g/mol	logS: -5.25159	SlogP: 3.1654	Reactive groups: 1

Topological Properties
Globularity: 0.0111457	Sterimol/B1: 2.097	Sterimol/B2: 3.16774	Sterimol/B3: 4.04324
Sterimol/B4: 6.3619	Sterimol/L: 17.8663

Surface and Volume Properties
Accessible surface: 550.233	Positive charged surface: 187.187	Negative charged surface: 363.047	Volume: 285.875
Hydrophobic surface: 431.914	Hydrophilic surface: 118.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02886838
PUBCHEM-ZINC02388797