MMsINC Database Search


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MMsINC code: MMs00364768

Type: Neutral
Formula: C₇H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C7H14N2O6/c8-7(14)9-3-5(12)4(11)2(1-10)15-6(3)13/h2-6,10-13H,1H2,(H3,8,9,14)/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)=31.6433 kcal/mol

Physical Properties
Molecular Weight: 222.197 g/mol	logS: 0.92763	SlogP: -3.5454	Reactive groups: 0

Topological Properties
Globularity: 0.152228	Sterimol/B1: 3.14414	Sterimol/B2: 3.18998	Sterimol/B3: 3.71764
Sterimol/B4: 4.07906	Sterimol/L: 12.6723

Surface and Volume Properties
Accessible surface: 398.243	Positive charged surface: 300.956	Negative charged surface: 97.2868	Volume: 182.125
Hydrophobic surface: 102.5	Hydrophilic surface: 295.743

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.