MMsINC Database Search


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MMsINC code: MMs03214358

Type: Neutral
Formula: C₁₁H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C11H14N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h2-3,6-8,10,14-16H,1,4H2,(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)=90.9185 kcal/mol

Physical Properties
Molecular Weight: 270.241 g/mol	logS: -0.69092	SlogP: -1.9529	Reactive groups: 0

Topological Properties
Globularity: 0.106425	Sterimol/B1: 3.26791	Sterimol/B2: 3.7812	Sterimol/B3: 4.25666
Sterimol/B4: 4.63169	Sterimol/L: 14.1

Surface and Volume Properties
Accessible surface: 462.204	Positive charged surface: 305.519	Negative charged surface: 156.685	Volume: 228.25
Hydrophobic surface: 190.385	Hydrophilic surface: 271.819

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.