MMsINC Database Search


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MMsINC code: MMs03416257

Type: Ionized
Formula: C₂₂H₁₆NO₃-

SMILES:

Oc1cc2c([nH]c(C(=O)[O-])c2C(c2ccccc2)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5394 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -5.14099	SlogP: 3.4172	Reactive groups: 0

Topological Properties
Globularity: 0.478718	Sterimol/B1: 2.46838	Sterimol/B2: 4.08951	Sterimol/B3: 5.76461
Sterimol/B4: 9.61558	Sterimol/L: 12.6104

Surface and Volume Properties
Accessible surface: 560.751	Positive charged surface: 293.126	Negative charged surface: 266.762	Volume: 328.75
Hydrophobic surface: 417.68	Hydrophilic surface: 143.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03416256
PUBCHEM-ZINC05850085