MMsINC Database Search


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MMsINC code: MMs00081385

Type: Ionized
Formula: C₂₁H₁₂NO₄-

SMILES:

O=C1N(C(=O)c2c(-c3c1cccc3)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H13NO4/c23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(24)22(19)14-11-9-13(10-12-14)21(25)26/h1-12H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.196 kcal/mol

Physical Properties
Molecular Weight: 342.33 g/mol	logS: -6.41482	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0473134	Sterimol/B1: 2.94588	Sterimol/B2: 3.32172	Sterimol/B3: 4.42467
Sterimol/B4: 8.91207	Sterimol/L: 14.7289

Surface and Volume Properties
Accessible surface: 550.888	Positive charged surface: 237.096	Negative charged surface: 308.443	Volume: 314.625
Hydrophobic surface: 406.591	Hydrophilic surface: 144.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00081384
ASINEX-ZINC00138887