MMsINC Database Search


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MMsINC code: MMs01072386

Type: Ionized
Formula: C₂₂H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)\C=C\c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H17NO3/c24-21(19-8-4-5-9-20(19)22(25)26)23-18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h1-15H,(H,23,24)(H,25,26)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8284 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -6.4589	SlogP: 3.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0187722	Sterimol/B1: 3.17867	Sterimol/B2: 3.24366	Sterimol/B3: 4.00079
Sterimol/B4: 4.98854	Sterimol/L: 21.1271

Surface and Volume Properties
Accessible surface: 616.151	Positive charged surface: 309.578	Negative charged surface: 306.573	Volume: 335.875
Hydrophobic surface: 515.562	Hydrophilic surface: 100.589

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

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Parent related molecule:

MMs01072385
CHEMSTAR-ZINC00045151