MMsINC Database Search


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MMsINC code: MMs02237964

Type: Ionized
Formula: C₂₂H₁₆NO₃-

SMILES:

O=C(c1cc2c([nH]c3c2cccc3)c(CC)c1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H17NO3/c1-2-14-19(22(25)26)17(21(24)13-8-4-3-5-9-13)12-16-15-10-6-7-11-18(15)23-20(14)16/h3-12,23H,2H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.898 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -6.49981	SlogP: 3.47797	Reactive groups: 0

Topological Properties
Globularity: 0.0863923	Sterimol/B1: 2.53351	Sterimol/B2: 3.19223	Sterimol/B3: 5.0945
Sterimol/B4: 9.09768	Sterimol/L: 16.2652

Surface and Volume Properties
Accessible surface: 568.357	Positive charged surface: 280.79	Negative charged surface: 276.889	Volume: 326.75
Hydrophobic surface: 453.195	Hydrophilic surface: 115.162

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:

MMs02237963
NCID-ZINC01580338