MMsINC Database Search


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MMsINC code: MMs02475554

Type: Neutral
Formula: C₁₀H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)N1CCCC1=O

InChI:

InChI=1/C10H16N2O6/c13-4-5-7(15)8(16)9(18-5)11-10(17)12-3-1-2-6(12)14/h5,7-9,13,15-16H,1-4H2,(H,11,17)/t5-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0432 kcal/mol

Physical Properties
Molecular Weight: 260.246 g/mol	logS: 0.31723	SlogP: -2.2426	Reactive groups: 0

Topological Properties
Globularity: 0.10621	Sterimol/B1: 2.43271	Sterimol/B2: 4.10852	Sterimol/B3: 4.85357
Sterimol/B4: 4.96375	Sterimol/L: 13.794

Surface and Volume Properties
Accessible surface: 471.84	Positive charged surface: 337.675	Negative charged surface: 134.165	Volume: 223.25
Hydrophobic surface: 238.343	Hydrophilic surface: 233.497

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.