MMsINC Database Search


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MMsINC code: MMs03400349

Type: Neutral
Formula: C₁₃H₂₆N₂O₄

SMILES:

O(CC(C(C)C)(COC(=O)N)C)C(=O)NCCCC

InChI:

InChI=1/C13H26N2O4/c1-5-6-7-15-12(17)19-9-13(4,10(2)3)8-18-11(14)16/h10H,5-9H2,1-4H3,(H2,14,16)(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8536 kcal/mol

Physical Properties
Molecular Weight: 274.361 g/mol	logS: -2.87526	SlogP: 2.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0588959	Sterimol/B1: 3.30501	Sterimol/B2: 3.97838	Sterimol/B3: 4.12579
Sterimol/B4: 4.18056	Sterimol/L: 19.0201

Surface and Volume Properties
Accessible surface: 553.126	Positive charged surface: 408.504	Negative charged surface: 144.622	Volume: 280
Hydrophobic surface: 318.785	Hydrophilic surface: 234.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.