MMsINC Database Search


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MMsINC code: MMs03235294

Type: Neutral
Formula: C₁₄H₂₈N₂O₄

SMILES:

OCC(NC(=O)C(=O)NC(CCCC)CO)CCCC

InChI:

InChI=1/C14H28N2O4/c1-3-5-7-11(9-17)15-13(19)14(20)16-12(10-18)8-6-4-2/h11-12,17-18H,3-10H2,1-2H3,(H,15,19)(H,16,20)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1919 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -2.64944	SlogP: 0.321	Reactive groups: 0

Topological Properties
Globularity: 0.0404266	Sterimol/B1: 3.21154	Sterimol/B2: 3.26577	Sterimol/B3: 3.50824
Sterimol/B4: 7.62258	Sterimol/L: 17.297

Surface and Volume Properties
Accessible surface: 603.615	Positive charged surface: 467.923	Negative charged surface: 135.691	Volume: 300.875
Hydrophobic surface: 393.977	Hydrophilic surface: 209.638

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.