MMsINC Database Search


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MMsINC code: MMs01113372

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1cc(ccc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-26-18-12-7-13-19(27-2)20(18)22(25)23-17-11-6-10-16(14-17)21(24)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.792 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.52844	SlogP: 4.1871	Reactive groups: 0

Topological Properties
Globularity: 0.0578761	Sterimol/B1: 2.2195	Sterimol/B2: 3.72263	Sterimol/B3: 4.0446
Sterimol/B4: 9.32976	Sterimol/L: 18.3525

Surface and Volume Properties
Accessible surface: 640.559	Positive charged surface: 408.593	Negative charged surface: 231.965	Volume: 345.125
Hydrophobic surface: 560.882	Hydrophilic surface: 79.677

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.