MMsINC Database Search


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MMsINC code: MMs01983542

Type: Ionized
Formula: C₂₂H₁₈NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2888 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -6.38869	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.410018	Sterimol/B1: 2.72467	Sterimol/B2: 2.80708	Sterimol/B3: 7.24919
Sterimol/B4: 8.20826	Sterimol/L: 13.3751

Surface and Volume Properties
Accessible surface: 590.149	Positive charged surface: 325.221	Negative charged surface: 264.64	Volume: 346.625
Hydrophobic surface: 503.652	Hydrophilic surface: 86.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01983541
IFLAB-ZINC01185066