MMsINC Database Search


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MMsINC code: MMs02211209

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C10H19NO6/c1-4(2)9(15)11-6-8(14)7(13)5(3-12)17-10(6)16/h4-8,10,12-14,16H,3H2,1-2H3,(H,11,15)/t5-,6+,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2233 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.46394	SlogP: -2.4415	Reactive groups: 0

Topological Properties
Globularity: 0.206465	Sterimol/B1: 3.76616	Sterimol/B2: 3.86191	Sterimol/B3: 4.15909
Sterimol/B4: 4.64823	Sterimol/L: 12.907

Surface and Volume Properties
Accessible surface: 449.101	Positive charged surface: 344.671	Negative charged surface: 104.43	Volume: 225.25
Hydrophobic surface: 220.219	Hydrophilic surface: 228.882

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.