MMsINC Database Search


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MMsINC code: MMs02393730

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C10H19NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7-,8+,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.759 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.15049	SlogP: -2.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0579188	Sterimol/B1: 2.9889	Sterimol/B2: 3.31005	Sterimol/B3: 4.1097
Sterimol/B4: 4.90648	Sterimol/L: 15.2795

Surface and Volume Properties
Accessible surface: 468.767	Positive charged surface: 357.896	Negative charged surface: 110.87	Volume: 225.375
Hydrophobic surface: 231.585	Hydrophilic surface: 237.182

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.