MMsINC Database Search


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MMsINC code: MMs03763525

Type: Neutral
Formula: C₈H₁₅NO₅

SMILES:

O1C2OC(NC2C(O)C(O)C1CO)C

InChI:

InChI=1/C8H15NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h3-12H,2H2,1H3/t3-,4-,5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.402 kcal/mol

Physical Properties
Molecular Weight: 205.21 g/mol	logS: 0.57851	SlogP: -2.2402	Reactive groups: 0

Topological Properties
Globularity: 0.196435	Sterimol/B1: 2.03206	Sterimol/B2: 3.16909	Sterimol/B3: 4.91808
Sterimol/B4: 5.215	Sterimol/L: 11.0509

Surface and Volume Properties
Accessible surface: 377.757	Positive charged surface: 278.762	Negative charged surface: 98.995	Volume: 178.75
Hydrophobic surface: 177.199	Hydrophilic surface: 200.558

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

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.