MMsINC Database Search


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MMsINC code: MMs02401168

Type: Neutral
Formula: C₁₄H₂₈N₂O₄

SMILES:

OC(=O)C(NCCCCNC(CCC)C(O)=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0638 kcal/mol

Physical Properties
Molecular Weight: 288.388 g/mol	logS: -1.60804	SlogP: 1.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0248426	Sterimol/B1: 2.77271	Sterimol/B2: 2.99302	Sterimol/B3: 3.53855
Sterimol/B4: 7.33002	Sterimol/L: 18.1769

Surface and Volume Properties
Accessible surface: 604.298	Positive charged surface: 438.82	Negative charged surface: 165.478	Volume: 296.875
Hydrophobic surface: 369.002	Hydrophilic surface: 235.296

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.