MMsINC Database Search


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MMsINC code: MMs02320722

Type: Neutral
Formula: C₁₆H₂₄N₂O₇

SMILES:

O1CCN(CC1)C(O)c1cc(C(O)N2CCOCC2)c(O)c(O)c1O

InChI:

InChI=1/C16H24N2O7/c19-12-10(15(22)17-1-5-24-6-2-17)9-11(13(20)14(12)21)16(23)18-3-7-25-8-4-18/h9,15-16,19-23H,1-8H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.446 kcal/mol

Physical Properties
Molecular Weight: 356.375 g/mol	logS: 0.01873	SlogP: -0.3594	Reactive groups: 0

Topological Properties
Globularity: 0.111668	Sterimol/B1: 3.10806	Sterimol/B2: 4.77835	Sterimol/B3: 4.90856
Sterimol/B4: 5.49919	Sterimol/L: 14.8016

Surface and Volume Properties
Accessible surface: 553.918	Positive charged surface: 441.093	Negative charged surface: 112.825	Volume: 313.75
Hydrophobic surface: 360.74	Hydrophilic surface: 193.178

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.