MMsINC Database Search


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MMsINC code: MMs00047360

Type: Neutral
Formula: C₅H₈ClNO₃

SMILES:

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

InChI:

InChI=1/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2993 kcal/mol

Physical Properties
Molecular Weight: 165.576 g/mol	logS: -0.85144	SlogP: -0.1855	Reactive groups: 1

Topological Properties
Globularity: 0.104508	Sterimol/B1: 2.23558	Sterimol/B2: 2.54757	Sterimol/B3: 3.39112
Sterimol/B4: 5.11764	Sterimol/L: 11.4421

Surface and Volume Properties
Accessible surface: 338.172	Positive charged surface: 180.438	Negative charged surface: 157.734	Volume: 137.625
Hydrophobic surface: 110.972	Hydrophilic surface: 227.2

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

MMs00047361
APOLLO-ZINC00163863