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MMsINC code: MMs02359728

Type: Neutral
Formula: C₆H₁₀ClNO₃

SMILES:

ClCC(=O)NC(CC)C(O)=O

InChI:

InChI=1/C6H10ClNO3/c1-2-4(6(10)11)8-5(9)3-7/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6769 kcal/mol

Physical Properties
Molecular Weight: 179.603 g/mol	logS: -1.05321	SlogP: 0.2046	Reactive groups: 1

Topological Properties
Globularity: 0.134723	Sterimol/B1: 2.12338	Sterimol/B2: 2.96283	Sterimol/B3: 3.06798
Sterimol/B4: 6.58632	Sterimol/L: 10.6906

Surface and Volume Properties
Accessible surface: 363.044	Positive charged surface: 198.09	Negative charged surface: 164.954	Volume: 156.125
Hydrophobic surface: 143.494	Hydrophilic surface: 219.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02359729
NCID-ZINC01742278