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MMsINC code: MMs00988622

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)NCCC=1CCCCC=1)C(OC)=O

InChI:

InChI=1/C18H22N2O4/c1-23-18(22)15-11-16-14(8-10-24-16)20(15)12-17(21)19-9-7-13-5-3-2-4-6-13/h5,8,10-11H,2-4,6-7,9,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9547 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.81081	SlogP: 3.294	Reactive groups: 0

Topological Properties
Globularity: 0.0622746	Sterimol/B1: 2.02488	Sterimol/B2: 3.24076	Sterimol/B3: 3.85741
Sterimol/B4: 9.94472	Sterimol/L: 16.1622

Surface and Volume Properties
Accessible surface: 605.787	Positive charged surface: 422.631	Negative charged surface: 183.156	Volume: 320.625
Hydrophobic surface: 503.517	Hydrophilic surface: 102.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.