MMsINC Database Search


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MMsINC code: MMs03107098

Type: Neutral
Formula: C₁₈H₂₆N₂O₆

SMILES:

O(CCCC(OCC(=O)NC(=O)NC(C)(C)C)=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O6/c1-18(2,3)20-17(23)19-15(21)12-26-16(22)6-5-11-25-14-9-7-13(24-4)8-10-14/h7-10H,5-6,11-12H2,1-4H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.471 kcal/mol

Physical Properties
Molecular Weight: 366.414 g/mol	logS: -3.36023	SlogP: 2.0217	Reactive groups: 1

Topological Properties
Globularity: 0.0115651	Sterimol/B1: 2.37496	Sterimol/B2: 2.77232	Sterimol/B3: 4.87427
Sterimol/B4: 5.60733	Sterimol/L: 24.5262

Surface and Volume Properties
Accessible surface: 695.405	Positive charged surface: 488.356	Negative charged surface: 207.049	Volume: 351.125
Hydrophobic surface: 499.676	Hydrophilic surface: 195.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.