MMsINC Database Search


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MMsINC code: MMs02462807

Type: Neutral
Formula: C₉H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C9H18N2O6/c1-3(10)8(15)11-5-7(14)6(13)4(2-12)17-9(5)16/h3-7,9,12-14,16H,2,10H2,1H3,(H,11,15)/t3-,4+,5-,6-,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0033 kcal/mol

Physical Properties
Molecular Weight: 250.251 g/mol	logS: 0.85627	SlogP: -3.7503	Reactive groups: 0

Topological Properties
Globularity: 0.225053	Sterimol/B1: 3.00036	Sterimol/B2: 3.01802	Sterimol/B3: 4.39656
Sterimol/B4: 5.97539	Sterimol/L: 12.3447

Surface and Volume Properties
Accessible surface: 446.731	Positive charged surface: 338.955	Negative charged surface: 107.776	Volume: 216.875
Hydrophobic surface: 171.543	Hydrophilic surface: 275.188

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02462808
NCID-ZINC05439361