MMsINC Database Search


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MMsINC code: MMs03075902

Type: Neutral
Formula: C₁₁H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C11H12N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h1,3,6-8,10,14-16H,4H2,(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)=54.7726 kcal/mol

Physical Properties
Molecular Weight: 268.225 g/mol	logS: -0.79989	SlogP: -2.50569	Reactive groups: 0

Topological Properties
Globularity: 0.119087	Sterimol/B1: 2.29925	Sterimol/B2: 3.13118	Sterimol/B3: 4.51296
Sterimol/B4: 4.91908	Sterimol/L: 13.9155

Surface and Volume Properties
Accessible surface: 463.632	Positive charged surface: 270.299	Negative charged surface: 193.333	Volume: 226.875
Hydrophobic surface: 214.204	Hydrophilic surface: 249.428

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.