MMsINC Database Search


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MMsINC code: MMs02359726

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)=28.4698 kcal/mol

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

Topological Properties
Globularity: 0.0887175	Sterimol/B1: 2.29464	Sterimol/B2: 2.57093	Sterimol/B3: 3.30558
Sterimol/B4: 5.28696	Sterimol/L: 11.3862

Surface and Volume Properties
Accessible surface: 355.896	Positive charged surface: 170.376	Negative charged surface: 185.52	Volume: 151.25
Hydrophobic surface: 141.899	Hydrophilic surface: 213.997

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:

MMs02359725
NCID-ZINC01742275