MMsINC Database Search


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MMsINC code: MMs01484131

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0619 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -4.35206	SlogP: 2.96752	Reactive groups: 0

Topological Properties
Globularity: 0.0502567	Sterimol/B1: 2.24116	Sterimol/B2: 2.98612	Sterimol/B3: 3.88476
Sterimol/B4: 10.3067	Sterimol/L: 16.6217

Surface and Volume Properties
Accessible surface: 616.148	Positive charged surface: 351.871	Negative charged surface: 264.277	Volume: 320.875
Hydrophobic surface: 462.356	Hydrophilic surface: 153.792

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.