MMsINC Database Search


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MMsINC code: MMs02320360

Type: Neutral
Formula: C₁₃H₂₆N₂O₄

SMILES:

OC(=O)C(NCCCNC(CCC)C(O)=O)CCC

InChI:

InChI=1/C13H26N2O4/c1-3-6-10(12(16)17)14-8-5-9-15-11(7-4-2)13(18)19/h10-11,14-15H,3-9H2,1-2H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5073 kcal/mol

Physical Properties
Molecular Weight: 274.361 g/mol	logS: -1.40627	SlogP: 1.0623	Reactive groups: 0

Topological Properties
Globularity: 0.0692404	Sterimol/B1: 2.41485	Sterimol/B2: 3.39966	Sterimol/B3: 4.90112
Sterimol/B4: 6.32923	Sterimol/L: 16.9246

Surface and Volume Properties
Accessible surface: 575.401	Positive charged surface: 419.028	Negative charged surface: 156.374	Volume: 282.375
Hydrophobic surface: 337.66	Hydrophilic surface: 237.741

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.