MMsINC Database Search


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MMsINC code: MMs02389949

Type: Neutral
Formula: C₈H₁₇NO₅

SMILES:

O1C(CO)C(O)C(O)C(N(C)C)C1O

InChI:

InChI=1/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.395 kcal/mol

Physical Properties
Molecular Weight: 207.226 g/mol	logS: 1.14952	SlogP: -2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.269189	Sterimol/B1: 2.39986	Sterimol/B2: 3.156	Sterimol/B3: 4.46147
Sterimol/B4: 5.93513	Sterimol/L: 10.7099

Surface and Volume Properties
Accessible surface: 381.44	Positive charged surface: 338.799	Negative charged surface: 42.6409	Volume: 188.125
Hydrophobic surface: 223.725	Hydrophilic surface: 157.715

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02389950
NCID-ZINC04530785