MMsINC Database Search


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MMsINC code: MMs01887318

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C22H19NO4/c1-26-22(25)17-13-11-16(12-14-17)15-27-20-10-6-5-9-19(20)21(24)23-18-7-3-2-4-8-18/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)=117.742 kcal/mol

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

Topological Properties
Globularity: 0.0495725	Sterimol/B1: 2.88814	Sterimol/B2: 4.49159	Sterimol/B3: 5.32337
Sterimol/B4: 8.91675	Sterimol/L: 16.6887

Surface and Volume Properties
Accessible surface: 650.475	Positive charged surface: 397.083	Negative charged surface: 253.392	Volume: 350.25
Hydrophobic surface: 578.254	Hydrophilic surface: 72.221

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.