MMsINC Database Search


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MMsINC code: MMs02408832

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-5-3-13(11(18)12-10(5)17)8-2-6(15)9(16)7(4-14)19-8/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0167 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.09037	SlogP: -1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.109456	Sterimol/B1: 3.3195	Sterimol/B2: 3.40166	Sterimol/B3: 3.53625
Sterimol/B4: 6.43914	Sterimol/L: 12.3175

Surface and Volume Properties
Accessible surface: 458.932	Positive charged surface: 319.632	Negative charged surface: 139.3	Volume: 234
Hydrophobic surface: 220.392	Hydrophilic surface: 238.54

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.