MMsINC Database Search


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MMsINC code: MMs03782980

Type: Neutral
Formula: C₁₁H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC=C(C(=O)N)C1=O

InChI:

InChI=1/C11H14N2O6/c12-9(17)5-2-1-3-13(10(5)18)11-8(16)7(15)6(4-14)19-11/h1-3,6-8,11,14-16H,4H2,(H2,12,17)/t6-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5873 kcal/mol

Physical Properties
Molecular Weight: 270.241 g/mol	logS: -0.43709	SlogP: -2.807	Reactive groups: 0

Topological Properties
Globularity: 0.118474	Sterimol/B1: 2.45123	Sterimol/B2: 2.90266	Sterimol/B3: 4.54904
Sterimol/B4: 6.2525	Sterimol/L: 13.4283

Surface and Volume Properties
Accessible surface: 461.257	Positive charged surface: 302.913	Negative charged surface: 158.344	Volume: 225.625
Hydrophobic surface: 185.505	Hydrophilic surface: 275.752

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.