MMsINC Database Search


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MMsINC code: MMs02359734

Type: Neutral
Formula: C₅H₉NO₅

SMILES:

OC(CC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6991 kcal/mol

Physical Properties
Molecular Weight: 163.129 g/mol	logS: 0.72719	SlogP: -1.7661	Reactive groups: 0

Topological Properties
Globularity: 0.116289	Sterimol/B1: 2.54604	Sterimol/B2: 3.127	Sterimol/B3: 3.246
Sterimol/B4: 4.01557	Sterimol/L: 9.93797

Surface and Volume Properties
Accessible surface: 324.706	Positive charged surface: 196.915	Negative charged surface: 127.791	Volume: 133.375
Hydrophobic surface: 58.5022	Hydrophilic surface: 266.2038

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02359735
NCID-ZINC01742291