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MMsINC code: MMs03127641

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(-n2cccc2)cc1)C(O)=O

InChI:

InChI=1/C18H22N2O4/c1-18(2,3)24-17(23)19-15(16(21)22)12-13-6-8-14(9-7-13)20-10-4-5-11-20/h4-11,15H,12H2,1-3H3,(H,19,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5011 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.80786	SlogP: 2.99767	Reactive groups: 0

Topological Properties
Globularity: 0.100137	Sterimol/B1: 2.1324	Sterimol/B2: 2.94188	Sterimol/B3: 5.02394
Sterimol/B4: 8.86386	Sterimol/L: 15.2827

Surface and Volume Properties
Accessible surface: 604.598	Positive charged surface: 341.204	Negative charged surface: 263.394	Volume: 321.75
Hydrophobic surface: 398.533	Hydrophilic surface: 206.065

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03127642
PUBCHEM-ZINC04520994