MMsINC Database Search


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MMsINC code: MMs02028614

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1Nc1ccccc1Nc1ccccc1C(O)=O

InChI:

InChI=1/C20H16N2O4/c23-19(24)13-7-1-3-9-15(13)21-17-11-5-6-12-18(17)22-16-10-4-2-8-14(16)20(25)26/h1-12,21-22H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.433 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.56432	SlogP: 4.5702	Reactive groups: 0

Topological Properties
Globularity: 0.14051	Sterimol/B1: 2.44148	Sterimol/B2: 4.66225	Sterimol/B3: 5.75163
Sterimol/B4: 6.02721	Sterimol/L: 16.1107

Surface and Volume Properties
Accessible surface: 573.193	Positive charged surface: 338.788	Negative charged surface: 234.405	Volume: 321.25
Hydrophobic surface: 401.147	Hydrophilic surface: 172.046

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02028615
IFLAB-ZINC04247392