MMsINC Database Search


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MMsINC code: MMs02475850

Type: Neutral
Formula: C₁₀H₁₈N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1CCC(O)CNC1=O

InChI:

InChI=1/C10H18N2O6/c13-4-6-7(15)8(16)9(18-6)12-2-1-5(14)3-11-10(12)17/h5-9,13-16H,1-4H2,(H,11,17)/t5-,6-,7+,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4827 kcal/mol

Physical Properties
Molecular Weight: 262.262 g/mol	logS: 0.789	SlogP: -2.7984	Reactive groups: 0

Topological Properties
Globularity: 0.114999	Sterimol/B1: 2.7896	Sterimol/B2: 3.39447	Sterimol/B3: 4.0215
Sterimol/B4: 5.91962	Sterimol/L: 12.1646

Surface and Volume Properties
Accessible surface: 435.883	Positive charged surface: 328.672	Negative charged surface: 107.21	Volume: 222.375
Hydrophobic surface: 194.477	Hydrophilic surface: 241.406

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.