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PUBCHEM-ZINC06036968

MMsINC code: MMs03506941

Type: Neutral
Formula: C₄H₈ClNO₂

SMILES:

ClC(C(N)C(O)=O)C

InChI:

InChI=1/C4H8ClNO2/c1-2(5)3(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)/t2-,3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4753 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.566 g/mol	logS: -0.37023	SlogP: 0.4455	Reactive groups: 1

Topological Properties
Globularity: 0.16246	Sterimol/B1: 2.93684	Sterimol/B2: 2.97836	Sterimol/B3: 3.88856
Sterimol/B4: 4.19257	Sterimol/L: 8.84442

Surface and Volume Properties
Accessible surface: 290.837	Positive charged surface: 158.384	Negative charged surface: 132.453	Volume: 116.625
Hydrophobic surface: 77.6403	Hydrophilic surface: 213.1967

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

MMs03506942
PUBCHEM-ZINC06036968