MMsINC Database Search


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MMsINC code: MMs03089691

Type: Neutral
Formula: C₈H₁₅NO₇

SMILES:

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

InChI:

InChI=1/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5348 kcal/mol

Physical Properties
Molecular Weight: 237.208 g/mol	logS: 1.07738	SlogP: -4.1052	Reactive groups: 0

Topological Properties
Globularity: 0.0607973	Sterimol/B1: 2.86166	Sterimol/B2: 3.12172	Sterimol/B3: 3.8075
Sterimol/B4: 5.22861	Sterimol/L: 13.8506

Surface and Volume Properties
Accessible surface: 431.305	Positive charged surface: 320.486	Negative charged surface: 110.819	Volume: 198.375
Hydrophobic surface: 151.551	Hydrophilic surface: 279.754

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.