MMsINC Database Search


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MMsINC code: MMs00058783

Type: Neutral
Formula: C₇H₁₃NO₇

SMILES:

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

InChI:

InChI=1/C7H13NO7/c9-1-2-4(10)5(11)3(6(12)15-2)8-7(13)14/h2-6,8-12H,1H2,(H,13,14)/t2-,3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5685 kcal/mol

Physical Properties
Molecular Weight: 223.181 g/mol	logS: 1.21035	SlogP: -2.9461	Reactive groups: 0

Topological Properties
Globularity: 0.108382	Sterimol/B1: 2.8463	Sterimol/B2: 3.07373	Sterimol/B3: 3.689
Sterimol/B4: 5.03964	Sterimol/L: 12.6306

Surface and Volume Properties
Accessible surface: 393.821	Positive charged surface: 275.019	Negative charged surface: 118.801	Volume: 180.25
Hydrophobic surface: 96.222	Hydrophilic surface: 297.599

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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: 1

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Ions/Tautomers related molecules: no related molecules available.