MMsINC Database Search


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MMsINC code: MMs01235749

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C22H19NO4/c1-2-27-16-13-11-15(12-14-16)23-21(24)19-9-5-3-7-17(19)18-8-4-6-10-20(18)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)=125.759 kcal/mol

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

Topological Properties
Globularity: 0.0985672	Sterimol/B1: 3.37098	Sterimol/B2: 5.59154	Sterimol/B3: 5.60061
Sterimol/B4: 6.1752	Sterimol/L: 16.8633

Surface and Volume Properties
Accessible surface: 620.454	Positive charged surface: 377.692	Negative charged surface: 241.66	Volume: 344.75
Hydrophobic surface: 508.218	Hydrophilic surface: 112.236

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

MMs01235750
ENAMINE-ZINC00826052