MMsINC Database Search


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MMsINC code: MMs03017928

Type: Neutral
Formula: C₅H₈ClNO₄

SMILES:

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

InChI:

InChI=1/C5H8ClNO4/c6-2(1-3(8)9)4(7)5(10)11/h2,4H,1,7H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.281 kcal/mol

Physical Properties
Molecular Weight: 181.575 g/mol	logS: 0.07922	SlogP: -0.0997	Reactive groups: 1

Topological Properties
Globularity: 0.123242	Sterimol/B1: 2.6585	Sterimol/B2: 3.45595	Sterimol/B3: 3.58263
Sterimol/B4: 4.30976	Sterimol/L: 10.7944

Surface and Volume Properties
Accessible surface: 330.653	Positive charged surface: 175.695	Negative charged surface: 154.958	Volume: 142.5
Hydrophobic surface: 58.2829	Hydrophilic surface: 272.3701

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03017929
PUBCHEM-ZINC03589706