MMsINC Database Search


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MMsINC code: MMs02393732

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)=59.7804 kcal/mol

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

Topological Properties
Globularity: 0.0674917	Sterimol/B1: 3.13864	Sterimol/B2: 3.64509	Sterimol/B3: 4.00647
Sterimol/B4: 4.04252	Sterimol/L: 15.2893

Surface and Volume Properties
Accessible surface: 465.41	Positive charged surface: 358.94	Negative charged surface: 106.47	Volume: 223
Hydrophobic surface: 234.056	Hydrophilic surface: 231.354

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.