MMsINC Database Search


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MMsINC code: MMs01338644

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(c1ccc(cc1)C(=O)NCc1ccc(cc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C22H19NO4/c1-26-22(25)18-9-7-16(8-10-18)15-23-21(24)17-11-13-20(14-12-17)27-19-5-3-2-4-6-19/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)=90.7593 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.46335	SlogP: 4.4619	Reactive groups: 0

Topological Properties
Globularity: 0.0484297	Sterimol/B1: 2.47195	Sterimol/B2: 2.90872	Sterimol/B3: 4.64201
Sterimol/B4: 7.35397	Sterimol/L: 21.1379

Surface and Volume Properties
Accessible surface: 663.056	Positive charged surface: 400.933	Negative charged surface: 262.123	Volume: 348.5
Hydrophobic surface: 578.307	Hydrophilic surface: 84.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.