MMsINC Database Search


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MMsINC code: MMs01581578

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1c2c(N(CCCC(=O)Nc3ccc(cc3O)C)C1=O)cccc2

InChI:

InChI=1/C18H18N2O4/c1-12-8-9-13(15(21)11-12)19-17(22)7-4-10-20-14-5-2-3-6-16(14)24-18(20)23/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2823 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.24846	SlogP: 3.43832	Reactive groups: 0

Topological Properties
Globularity: 0.0770686	Sterimol/B1: 2.54874	Sterimol/B2: 4.55886	Sterimol/B3: 5.167
Sterimol/B4: 5.79236	Sterimol/L: 17.9037

Surface and Volume Properties
Accessible surface: 590.963	Positive charged surface: 365.029	Negative charged surface: 225.934	Volume: 305.25
Hydrophobic surface: 440.246	Hydrophilic surface: 150.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.