MMsINC Database Search


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MMsINC code: MMs02456911

Type: Neutral
Formula: C₈H₁₇NO₅

SMILES:

O1C(CO)C(OC)C(OC)C(N)C1O

InChI:

InChI=1/C8H17NO5/c1-12-6-4(3-10)14-8(11)5(9)7(6)13-2/h4-8,10-11H,3,9H2,1-2H3/t4-,5-,6+,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9235 kcal/mol

Physical Properties
Molecular Weight: 207.226 g/mol	logS: 0.66569	SlogP: -1.9468	Reactive groups: 0

Topological Properties
Globularity: 0.299393	Sterimol/B1: 1.98222	Sterimol/B2: 2.87105	Sterimol/B3: 4.62344
Sterimol/B4: 7.32071	Sterimol/L: 10.4705

Surface and Volume Properties
Accessible surface: 401.892	Positive charged surface: 356.92	Negative charged surface: 44.9725	Volume: 190.875
Hydrophobic surface: 247.313	Hydrophilic surface: 154.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.