MMsINC Database Search


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MMsINC code: MMs01983541

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC)c1ccccc1NC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C22H19NO4/c1-2-27-20-14-8-7-13-19(20)23-21(24)17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(25)26/h3-14H,2H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.573 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.12824	SlogP: 4.7028	Reactive groups: 0

Topological Properties
Globularity: 0.122698	Sterimol/B1: 4.10093	Sterimol/B2: 4.37584	Sterimol/B3: 4.41359
Sterimol/B4: 7.4359	Sterimol/L: 14.8626

Surface and Volume Properties
Accessible surface: 618.86	Positive charged surface: 379.742	Negative charged surface: 237.994	Volume: 343
Hydrophobic surface: 512.252	Hydrophilic surface: 106.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01983542
IFLAB-ZINC01185066