MMsINC Database Search


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

MMsINC code: MMs01014793

Type: Ionized
Formula: C₁₁H₇ClNO₃-

SMILES:

Clc1c2cc(n3CCOc(c23)cc1)C(=O)[O-]

InChI:

InChI=1/C11H8ClNO3/c12-7-1-2-9-10-6(7)5-8(11(14)15)13(10)3-4-16-9/h1-2,5H,3-4H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6374 kcal/mol

Physical Properties
Molecular Weight: 236.634 g/mol	logS: -2.88507	SlogP: 1.317	Reactive groups: 0

Topological Properties
Globularity: 0.0382256	Sterimol/B1: 2.61189	Sterimol/B2: 3.02885	Sterimol/B3: 3.96217
Sterimol/B4: 6.04915	Sterimol/L: 11.1713

Surface and Volume Properties
Accessible surface: 392.922	Positive charged surface: 185.985	Negative charged surface: 201.094	Volume: 193.125
Hydrophobic surface: 287.204	Hydrophilic surface: 105.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014792
CHEMDIV-ZINC06751719