MMsINC Database Search


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MMsINC code: MMs03585868

Type: Neutral
Formula: C₆H₁₁NO₅

SMILES:

O1C(CO)C(O)C(=O)C(N)C1O

InChI:

InChI=1/C6H11NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-4,6,8-9,11H,1,7H2/t2-,3-,4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0658 kcal/mol

Physical Properties
Molecular Weight: 177.156 g/mol	logS: 0.82216	SlogP: -3.0468	Reactive groups: 0

Topological Properties
Globularity: 0.144849	Sterimol/B1: 2.9862	Sterimol/B2: 3.07414	Sterimol/B3: 3.67759
Sterimol/B4: 4.47015	Sterimol/L: 10.5747

Surface and Volume Properties
Accessible surface: 343.344	Positive charged surface: 250.475	Negative charged surface: 92.8699	Volume: 146.75
Hydrophobic surface: 107.734	Hydrophilic surface: 235.61

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.