MMsINC Database Search


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MMsINC code: MMs02805620

Type: Neutral
Formula: C₁₃H₁₈N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1NNC(=O)c1ccc(O)cc1

InChI:

InChI=1/C13H18N2O6/c1-6-9(17)10(18)11(19)13(21-6)15-14-12(20)7-2-4-8(16)5-3-7/h2-6,9-11,13,15-19H,1H3,(H,14,20)/t6-,9-,10+,11+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.215 kcal/mol

Physical Properties
Molecular Weight: 298.295 g/mol	logS: -0.75815	SlogP: -1.5459	Reactive groups: 0

Topological Properties
Globularity: 0.130192	Sterimol/B1: 2.10016	Sterimol/B2: 2.56101	Sterimol/B3: 6.06223
Sterimol/B4: 6.27617	Sterimol/L: 14.1675

Surface and Volume Properties
Accessible surface: 512.963	Positive charged surface: 326.139	Negative charged surface: 186.825	Volume: 261.5
Hydrophobic surface: 264.702	Hydrophilic surface: 248.261

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.