MMsINC Database Search


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MMsINC code: MMs02359724

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2417 kcal/mol

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

Topological Properties
Globularity: 0.10867	Sterimol/B1: 2.35099	Sterimol/B2: 3.38632	Sterimol/B3: 3.71158
Sterimol/B4: 5.15596	Sterimol/L: 11.3503

Surface and Volume Properties
Accessible surface: 355.436	Positive charged surface: 170.353	Negative charged surface: 185.083	Volume: 152.625
Hydrophobic surface: 138.514	Hydrophilic surface: 216.922

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:

MMs02359723
NCID-ZINC01742271