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CHEMBRIDGE-ZINC01163323

MMsINC code: MMs00676755

Type: Neutral
Formula: C₂₀H₁₄N₂O₇

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C20H14N2O7/c23-17(22-15-9-12(19(25)26)8-13(10-15)20(27)28)11-3-5-14(6-4-11)21-18(24)16-2-1-7-29-16/h1-10H,(H,21,24)(H,22,23)(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9601 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.339 g/mol	logS: -5.01523	SlogP: 3.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0176989	Sterimol/B1: 2.86211	Sterimol/B2: 3.46671	Sterimol/B3: 4.55492
Sterimol/B4: 5.78754	Sterimol/L: 20.3381

Surface and Volume Properties
Accessible surface: 643.562	Positive charged surface: 335.695	Negative charged surface: 307.867	Volume: 338.375
Hydrophobic surface: 361.338	Hydrophilic surface: 282.224

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00676756
CHEMBRIDGE-ZINC01163323