MMsINC Database Search


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MMsINC code: MMs02972745

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C22H19NO4/c1-26-22(25)19-12-5-6-13-20(19)23-21(24)17-10-7-11-18(14-17)27-15-16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.756 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.55488	SlogP: 4.5709	Reactive groups: 0

Topological Properties
Globularity: 0.0376449	Sterimol/B1: 1.969	Sterimol/B2: 3.30481	Sterimol/B3: 4.36583
Sterimol/B4: 8.71782	Sterimol/L: 19.3764

Surface and Volume Properties
Accessible surface: 659.071	Positive charged surface: 399.275	Negative charged surface: 259.796	Volume: 347.625
Hydrophobic surface: 590.206	Hydrophilic surface: 68.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.