MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00286667

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C18H14N2O4/c21-16-15(17(22)20-18(23)19-16)10-12-6-8-14(9-7-12)24-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4749 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.62938	SlogP: 2.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0375652	Sterimol/B1: 3.10591	Sterimol/B2: 3.39274	Sterimol/B3: 3.98444
Sterimol/B4: 4.75638	Sterimol/L: 18.1646

Surface and Volume Properties
Accessible surface: 561.214	Positive charged surface: 316.353	Negative charged surface: 244.861	Volume: 291.5
Hydrophobic surface: 366.493	Hydrophilic surface: 194.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.