MMsINC Database Search


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MMsINC code: MMs00727351

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(CCC)c1ccccc1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C14H14N2O4/c1-2-7-20-11-6-4-3-5-9(11)8-10-12(17)15-14(19)16-13(10)18/h3-6,8H,2,7H2,1H3,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3763 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.39046	SlogP: 1.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0692554	Sterimol/B1: 2.636	Sterimol/B2: 2.8414	Sterimol/B3: 3.9716
Sterimol/B4: 7.30452	Sterimol/L: 14.6451

Surface and Volume Properties
Accessible surface: 497.373	Positive charged surface: 313.911	Negative charged surface: 183.462	Volume: 248.875
Hydrophobic surface: 290.473	Hydrophilic surface: 206.9

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.