MMsINC Database Search


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MMsINC code: MMs02413694

Type: Neutral
Formula: C₈H₁₅NO₅

SMILES:

O1CC(NC(=O)C)C(O)C(O)C1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3047 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: 0.31976	SlogP: -1.7844	Reactive groups: 0

Topological Properties
Globularity: 0.0903403	Sterimol/B1: 2.92135	Sterimol/B2: 2.95246	Sterimol/B3: 3.388
Sterimol/B4: 5.21478	Sterimol/L: 13.2229

Surface and Volume Properties
Accessible surface: 410.582	Positive charged surface: 317.336	Negative charged surface: 93.2459	Volume: 185.375
Hydrophobic surface: 264.419	Hydrophilic surface: 146.163

Pharmacophoric Properties
Hydrogen bond donors: 3	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.