MMsINC Database Search


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MMsINC code: MMs02455490

Type: Neutral
Formula: C₇H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C7H15NO5/c1-12-6-4(8)7(11)13-3(2-9)5(6)10/h3-7,9-11H,2,8H2,1H3/t3-,4-,5+,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3676 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.01087	SlogP: -2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.211118	Sterimol/B1: 2.34651	Sterimol/B2: 2.51511	Sterimol/B3: 4.68692
Sterimol/B4: 6.33235	Sterimol/L: 10.7048

Surface and Volume Properties
Accessible surface: 376.319	Positive charged surface: 310.87	Negative charged surface: 65.4493	Volume: 174.125
Hydrophobic surface: 181.448	Hydrophilic surface: 194.871

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: no related molecules available.