MMsINC Database Search


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MMsINC code: MMs02205552

Type: Neutral
Formula: C₁₃H₂₅NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCCCC

InChI:

InChI=1/C13H25NO6/c1-3-4-5-6-19-13-10(14-8(2)16)12(18)11(17)9(7-15)20-13/h9-13,15,17-18H,3-7H2,1-2H3,(H,14,16)/t9-,10+,11+,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7122 kcal/mol

Physical Properties
Molecular Weight: 291.344 g/mol	logS: -1.03712	SlogP: -0.8631	Reactive groups: 0

Topological Properties
Globularity: 0.091316	Sterimol/B1: 3.35671	Sterimol/B2: 4.00535	Sterimol/B3: 4.62001
Sterimol/B4: 5.96055	Sterimol/L: 16.6683

Surface and Volume Properties
Accessible surface: 556.479	Positive charged surface: 432.602	Negative charged surface: 123.877	Volume: 280.75
Hydrophobic surface: 371.238	Hydrophilic surface: 185.241

Pharmacophoric Properties
Hydrogen bond donors: 4	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.