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PUBCHEM-ZINC05921944

MMsINC code: MMs03444274

Type: Ionized
Formula: C₄H₇ClNO₂-

SMILES:

ClNC(CC)C(=O)[O-]

InChI:

InChI=1/C4H8ClNO2/c1-2-3(6-5)4(7)8/h3,6H,2H2,1H3,(H,7,8)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8903 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.558 g/mol	logS: -0.83838	SlogP: -0.7417	Reactive groups: 0

Topological Properties
Globularity: 0.265352	Sterimol/B1: 2.83405	Sterimol/B2: 3.06401	Sterimol/B3: 3.67407
Sterimol/B4: 4.13741	Sterimol/L: 8.91441

Surface and Volume Properties
Accessible surface: 288.969	Positive charged surface: 126.806	Negative charged surface: 162.162	Volume: 116.375
Hydrophobic surface: 162.021	Hydrophilic surface: 126.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03444273
PUBCHEM-ZINC05921944