MMsINC Database Search


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MMsINC code: MMs02476392

Type: Neutral
Formula: C₁₀H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1CC(=O)CCNC1=O

InChI:

InChI=1/C10H16N2O6/c13-4-6-7(15)8(16)9(18-6)12-3-5(14)1-2-11-10(12)17/h6-9,13,15-16H,1-4H2,(H,11,17)/t6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3928 kcal/mol

Physical Properties
Molecular Weight: 260.246 g/mol	logS: 0.57496	SlogP: -2.5902	Reactive groups: 0

Topological Properties
Globularity: 0.125386	Sterimol/B1: 2.83095	Sterimol/B2: 3.09329	Sterimol/B3: 3.97633
Sterimol/B4: 5.80017	Sterimol/L: 11.2612

Surface and Volume Properties
Accessible surface: 430.19	Positive charged surface: 313.997	Negative charged surface: 116.193	Volume: 219
Hydrophobic surface: 190.287	Hydrophilic surface: 239.903

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.