MMsINC Database Search


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MMsINC code: MMs00348238

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)Nc1cc(C)c(OC)c(c1)C

InChI:

InChI=1/C18H18N2O4/c1-10-6-13(7-11(2)17(10)23-3)19-18(22)12-4-5-15-14(8-12)20-16(21)9-24-15/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.011 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.1275	SlogP: 2.89524	Reactive groups: 0

Topological Properties
Globularity: 0.021318	Sterimol/B1: 2.12486	Sterimol/B2: 2.25074	Sterimol/B3: 3.85245
Sterimol/B4: 6.86953	Sterimol/L: 18.5062

Surface and Volume Properties
Accessible surface: 569.115	Positive charged surface: 371.464	Negative charged surface: 197.65	Volume: 304.75
Hydrophobic surface: 439.61	Hydrophilic surface: 129.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.