MMsINC Database Search


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MMsINC code: MMs03076743

Type: Neutral
Formula: C₈H₁₅NO₅

SMILES:

O1CC(NC(=O)C)C(O)C(O)C1CO

InChI:

InChI=1/C8H15NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/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)=56.9292 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: 0.54567	SlogP: -2.396	Reactive groups: 0

Topological Properties
Globularity: 0.069681	Sterimol/B1: 2.79936	Sterimol/B2: 3.2531	Sterimol/B3: 3.34421
Sterimol/B4: 4.78344	Sterimol/L: 12.8265

Surface and Volume Properties
Accessible surface: 403.819	Positive charged surface: 291.18	Negative charged surface: 112.639	Volume: 184.5
Hydrophobic surface: 213.76	Hydrophilic surface: 190.059

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.