MMsINC Database Search


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MMsINC code: MMs00739603

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O(CC=C)c1ccccc1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C14H12N2O4/c1-2-7-20-11-6-4-3-5-9(11)8-10-12(17)15-14(19)16-13(10)18/h2-6,8H,1,7H2,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2533 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.35771	SlogP: 1.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0664343	Sterimol/B1: 2.50255	Sterimol/B2: 3.04553	Sterimol/B3: 3.47324
Sterimol/B4: 7.86667	Sterimol/L: 14.45

Surface and Volume Properties
Accessible surface: 492.888	Positive charged surface: 282.084	Negative charged surface: 210.805	Volume: 245
Hydrophobic surface: 247.985	Hydrophilic surface: 244.903

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

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Ions/Tautomers related molecules: no related molecules available.