MMsINC Database Search


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MMsINC code: MMs01197188

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)CCC)CC)C)c1C)C

InChI:

InChI=1/C18H28N2O4/c1-8-10-14(21)20(9-2)13(5)17(22)15-11(3)16(18(23)24-7)19(6)12(15)4/h13H,8-10H2,1-7H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1526 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -2.48088	SlogP: 3.00754	Reactive groups: 0

Topological Properties
Globularity: 0.0406444	Sterimol/B1: 3.40945	Sterimol/B2: 3.54353	Sterimol/B3: 3.54995
Sterimol/B4: 6.53015	Sterimol/L: 18.4405

Surface and Volume Properties
Accessible surface: 611.677	Positive charged surface: 442.129	Negative charged surface: 169.548	Volume: 343.875
Hydrophobic surface: 470.915	Hydrophilic surface: 140.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.