MMsINC Database Search


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MMsINC code: MMs01474479

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(CCC)C)=O)c1C

InChI:

InChI=1/C18H22N2O4/c1-4-8-12(2)19-15(21)11-23-18(22)16-13(3)24-20-17(16)14-9-6-5-7-10-14/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4342 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -4.66551	SlogP: 3.11162	Reactive groups: 0

Topological Properties
Globularity: 0.0409943	Sterimol/B1: 2.89204	Sterimol/B2: 3.97498	Sterimol/B3: 5.65535
Sterimol/B4: 6.68744	Sterimol/L: 17.3606

Surface and Volume Properties
Accessible surface: 628.462	Positive charged surface: 367.957	Negative charged surface: 260.504	Volume: 323.25
Hydrophobic surface: 489.867	Hydrophilic surface: 138.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.