MMsINC Database Search


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MMsINC code: MMs03167577

Type: Neutral
Formula: C₁₀H₁₄N₂O₇

SMILES:

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

InChI:

InChI=1/C10H14N2O7/c13-2-4-1-12(10(18)11-8(4)17)9-7(16)6(15)5(3-14)19-9/h1,5-7,9,13-16H,2-3H2,(H,11,17,18)/t5-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.261 kcal/mol

Physical Properties
Molecular Weight: 274.229 g/mol	logS: 0.3213	SlogP: -3.1466	Reactive groups: 0

Topological Properties
Globularity: 0.10561	Sterimol/B1: 3.08799	Sterimol/B2: 3.73441	Sterimol/B3: 4.62017
Sterimol/B4: 5.15133	Sterimol/L: 12.2247

Surface and Volume Properties
Accessible surface: 448.598	Positive charged surface: 322.534	Negative charged surface: 126.064	Volume: 222.125
Hydrophobic surface: 162.215	Hydrophilic surface: 286.383

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.