MMsINC Database Search


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MMsINC code: MMs02429166

Type: Neutral
Formula: C₉H₂₀N₂O₆

SMILES:

OC(C(O)C(O)CO)C(O)CN(C(=O)NC)C

InChI:

InChI=1/C9H20N2O6/c1-10-9(17)11(2)3-5(13)7(15)8(16)6(14)4-12/h5-8,12-16H,3-4H2,1-2H3,(H,10,17)/t5-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.939 kcal/mol

Physical Properties
Molecular Weight: 252.267 g/mol	logS: 1.51436	SlogP: -3.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0630262	Sterimol/B1: 2.26824	Sterimol/B2: 2.62284	Sterimol/B3: 3.72877
Sterimol/B4: 5.74908	Sterimol/L: 15.6215

Surface and Volume Properties
Accessible surface: 474.335	Positive charged surface: 377.553	Negative charged surface: 96.7821	Volume: 231.5
Hydrophobic surface: 250.795	Hydrophilic surface: 223.54

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.