MMsINC Database Search


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MMsINC code: MMs03850457

Type: Neutral
Formula: C₆H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C6H13NO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7599 kcal/mol

Physical Properties
Molecular Weight: 179.172 g/mol	logS: 1.35605	SlogP: -3.255	Reactive groups: 0

Topological Properties
Globularity: 0.218995	Sterimol/B1: 2.96236	Sterimol/B2: 3.38638	Sterimol/B3: 3.40592
Sterimol/B4: 4.72531	Sterimol/L: 10.2594

Surface and Volume Properties
Accessible surface: 345.121	Positive charged surface: 275.804	Negative charged surface: 69.3167	Volume: 152.875
Hydrophobic surface: 113.154	Hydrophilic surface: 231.967

Pharmacophoric Properties
Hydrogen bond donors: 5	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.