MMsINC Database Search


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

MMsINC code: MMs02216787

Type: Ionized
Formula: C₁₀H₇ClNO₂-

SMILES:

Clc1c2c([nH]cc2CC(=O)[O-])ccc1

InChI:

InChI=1/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5145 kcal/mol

Physical Properties
Molecular Weight: 208.624 g/mol	logS: -2.70039	SlogP: 1.11367	Reactive groups: 0

Topological Properties
Globularity: 0.0640318	Sterimol/B1: 2.84615	Sterimol/B2: 3.09843	Sterimol/B3: 4.56486
Sterimol/B4: 4.65401	Sterimol/L: 11.3882

Surface and Volume Properties
Accessible surface: 370.981	Positive charged surface: 161.098	Negative charged surface: 205.843	Volume: 177.25
Hydrophobic surface: 243.217	Hydrophilic surface: 127.764

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

MMs02216786
NCID-ZINC00407973