MMsINC Database Search


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MMsINC code: MMs03427782

Type: Neutral
Formula: C₈H₁₅NO₅

SMILES:

O1C(O)C(NC(=O)C)C(O)CC1CO

InChI:

InChI=1/C8H15NO5/c1-4(11)9-7-6(12)2-5(3-10)14-8(7)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8692 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: 0.46317	SlogP: -2.0484	Reactive groups: 0

Topological Properties
Globularity: 0.0731087	Sterimol/B1: 2.80808	Sterimol/B2: 3.25544	Sterimol/B3: 4.16071
Sterimol/B4: 4.92968	Sterimol/L: 12.8489

Surface and Volume Properties
Accessible surface: 410.077	Positive charged surface: 303.331	Negative charged surface: 106.746	Volume: 183.875
Hydrophobic surface: 214.441	Hydrophilic surface: 195.636

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.