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MMsINC code: MMs02359723

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4973 kcal/mol

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

Topological Properties
Globularity: 0.103839	Sterimol/B1: 2.25205	Sterimol/B2: 3.0199	Sterimol/B3: 3.33763
Sterimol/B4: 5.06614	Sterimol/L: 11.3606

Surface and Volume Properties
Accessible surface: 364.084	Positive charged surface: 191.611	Negative charged surface: 172.473	Volume: 155.25
Hydrophobic surface: 131.137	Hydrophilic surface: 232.947

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

MMs02359724
NCID-ZINC01742271