MMsINC Database Search


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MMsINC code: MMs03779805

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(CO)C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-5-2-13(11(18)12-9(5)17)10-8(16)6(3-14)7(4-15)19-10/h2,6-8,10,14-16H,3-4H2,1H3,(H,12,17,18)/t6-,7-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2844 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: 0.03507	SlogP: -1.8714	Reactive groups: 0

Topological Properties
Globularity: 0.11135	Sterimol/B1: 2.81097	Sterimol/B2: 2.87566	Sterimol/B3: 4.52131
Sterimol/B4: 5.53349	Sterimol/L: 13.2227

Surface and Volume Properties
Accessible surface: 463.073	Positive charged surface: 320.083	Negative charged surface: 142.99	Volume: 232.75
Hydrophobic surface: 228.68	Hydrophilic surface: 234.393

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.