MMsINC Database Search


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MMsINC code: MMs00808629

Type: Neutral
Formula: C₁₈H₁₆N₂O₆

SMILES:

OC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C18H16N2O6/c21-15(9-10-16(22)23)19-12-7-5-11(6-8-12)17(24)20-14-4-2-1-3-13(14)18(25)26/h1-8H,9-10H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0278 kcal/mol

Physical Properties
Molecular Weight: 356.334 g/mol	logS: -3.28604	SlogP: 2.4404	Reactive groups: 0

Topological Properties
Globularity: 0.0235174	Sterimol/B1: 2.79171	Sterimol/B2: 3.48251	Sterimol/B3: 3.5708
Sterimol/B4: 6.11452	Sterimol/L: 20.7094

Surface and Volume Properties
Accessible surface: 596.846	Positive charged surface: 352.144	Negative charged surface: 244.702	Volume: 313.375
Hydrophobic surface: 344.651	Hydrophilic surface: 252.195

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

MMs00808630
CHEMBRIDGE-ZINC04885428