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MMsINC code: MMs02359721

Type: Neutral
Formula: C₆H₁₀ClNO₃

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)/t3-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4166 kcal/mol

Physical Properties
Molecular Weight: 179.603 g/mol	logS: -1.17865	SlogP: 0.6229	Reactive groups: 0

Topological Properties
Globularity: 0.103865	Sterimol/B1: 2.2521	Sterimol/B2: 3.02076	Sterimol/B3: 3.33811
Sterimol/B4: 5.06573	Sterimol/L: 11.361

Surface and Volume Properties
Accessible surface: 362.058	Positive charged surface: 191.91	Negative charged surface: 170.148	Volume: 155.25
Hydrophobic surface: 130.879	Hydrophilic surface: 231.179

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02359722
NCID-ZINC01742270