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MMsINC code: MMs03079374

Type: Neutral
Formula: C₁₁H₂₀N₂O₆

SMILES:

OC(=O)C(NCCCCC(N)C(O)=O)CCC(O)=O

InChI:

InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9517 kcal/mol

Physical Properties
Molecular Weight: 276.289 g/mol	logS: 0.27464	SlogP: -0.5238	Reactive groups: 0

Topological Properties
Globularity: 0.0574083	Sterimol/B1: 3.27337	Sterimol/B2: 3.53837	Sterimol/B3: 5.05874
Sterimol/B4: 5.38527	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 531.88	Positive charged surface: 361.899	Negative charged surface: 169.981	Volume: 254.375
Hydrophobic surface: 190.878	Hydrophilic surface: 341.002

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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

MMs03079375
PUBCHEM-ZINC03870228