MMsINC Database Search


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MMsINC code: MMs03502642

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1217 kcal/mol

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

Topological Properties
Globularity: 0.214014	Sterimol/B1: 2.66926	Sterimol/B2: 2.92988	Sterimol/B3: 4.17126
Sterimol/B4: 4.23082	Sterimol/L: 8.85009

Surface and Volume Properties
Accessible surface: 287.607	Positive charged surface: 155.575	Negative charged surface: 132.031	Volume: 115.75
Hydrophobic surface: 81.1299	Hydrophilic surface: 206.4771

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: no related molecules available.