MMsINC Database Search


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MMsINC code: MMs03913768

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3079 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.08301	SlogP: -2.1174	Reactive groups: 0

Topological Properties
Globularity: 0.0970752	Sterimol/B1: 3.03437	Sterimol/B2: 3.71971	Sterimol/B3: 4.74831
Sterimol/B4: 5.19926	Sterimol/L: 11.5552

Surface and Volume Properties
Accessible surface: 434.855	Positive charged surface: 311.793	Negative charged surface: 123.062	Volume: 213.375
Hydrophobic surface: 170.27	Hydrophilic surface: 264.585

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.