MMsINC Database Search


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MMsINC code: MMs00239005

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)N1CCCCC1CC)C(OCC)=O

InChI:

InChI=1/C18H24N2O4/c1-3-13-7-5-6-9-19(13)17(21)12-20-14-8-10-24-16(14)11-15(20)18(22)23-4-2/h8,10-11,13H,3-7,9,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.467 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.34781	SlogP: 3.4685	Reactive groups: 0

Topological Properties
Globularity: 0.264001	Sterimol/B1: 2.40278	Sterimol/B2: 2.46135	Sterimol/B3: 6.92215
Sterimol/B4: 8.35087	Sterimol/L: 13.4277

Surface and Volume Properties
Accessible surface: 556.416	Positive charged surface: 370.381	Negative charged surface: 186.036	Volume: 324.25
Hydrophobic surface: 453.569	Hydrophilic surface: 102.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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.