MMsINC Database Search


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

MMsINC code: MMs02359722

Type: Ionized
Formula: C₆H₉ClNO₃-

SMILES:

ClC(C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C6H10ClNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2415 kcal/mol

Physical Properties
Molecular Weight: 178.595 g/mol	logS: -1.4391	SlogP: -0.7118	Reactive groups: 0

Topological Properties
Globularity: 0.108693	Sterimol/B1: 2.35047	Sterimol/B2: 3.38736	Sterimol/B3: 3.71106
Sterimol/B4: 5.15645	Sterimol/L: 11.3511

Surface and Volume Properties
Accessible surface: 356.598	Positive charged surface: 170.742	Negative charged surface: 185.856	Volume: 152.5
Hydrophobic surface: 137.383	Hydrophilic surface: 219.215

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:

MMs02359721
NCID-ZINC01742270