MMsINC Database Search


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MMsINC code: MMs03398353

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

OC=1N(Cc2ccccc2)C(=O)NC(=O)C=1\C=C\1/C=CC(=O)CC/1=O

InChI:

InChI=1/C18H14N2O5/c21-13-7-6-12(15(22)9-13)8-14-16(23)19-18(25)20(17(14)24)10-11-4-2-1-3-5-11/h1-8,24H,9-10H2,(H,19,23,25)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1904 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -3.76253	SlogP: 1.7989	Reactive groups: 1

Topological Properties
Globularity: 0.121834	Sterimol/B1: 3.08726	Sterimol/B2: 3.38693	Sterimol/B3: 4.9876
Sterimol/B4: 7.03637	Sterimol/L: 15.2169

Surface and Volume Properties
Accessible surface: 544.488	Positive charged surface: 294.826	Negative charged surface: 249.663	Volume: 297.875
Hydrophobic surface: 324.153	Hydrophilic surface: 220.335

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03398355
PUBCHEM-ZINC05819229