MMsINC Database Search


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MMsINC code: MMs03419394

Type: Neutral
Formula: C₈H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h5-6,8,10,13H,2-3H2,1H3,(H,9,11)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4938 kcal/mol

Physical Properties
Molecular Weight: 203.194 g/mol	logS: 0.01178	SlogP: -2.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0653701	Sterimol/B1: 2.66166	Sterimol/B2: 3.3251	Sterimol/B3: 3.91269
Sterimol/B4: 4.35823	Sterimol/L: 13.2206

Surface and Volume Properties
Accessible surface: 395.264	Positive charged surface: 279.767	Negative charged surface: 115.498	Volume: 179.125
Hydrophobic surface: 215.974	Hydrophilic surface: 179.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.