MMsINC Database Search


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MMsINC code: MMs00246831

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H18N2O4/c1-12-3-8-16-15(9-12)20(18(22)11-24-16)10-17(21)19-13-4-6-14(23-2)7-5-13/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.485 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.20093	SlogP: 2.36772	Reactive groups: 0

Topological Properties
Globularity: 0.0986827	Sterimol/B1: 2.01404	Sterimol/B2: 3.53208	Sterimol/B3: 4.34276
Sterimol/B4: 8.79638	Sterimol/L: 15.8544

Surface and Volume Properties
Accessible surface: 575.934	Positive charged surface: 381.423	Negative charged surface: 194.511	Volume: 306.75
Hydrophobic surface: 480.215	Hydrophilic surface: 95.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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.