MMsINC Database Search


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MMsINC code: MMs00743949

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8043 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.5159	SlogP: 1.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0387941	Sterimol/B1: 2.74385	Sterimol/B2: 3.06958	Sterimol/B3: 3.22547
Sterimol/B4: 4.83526	Sterimol/L: 15.5705

Surface and Volume Properties
Accessible surface: 484.077	Positive charged surface: 293.618	Negative charged surface: 190.458	Volume: 248.875
Hydrophobic surface: 259.427	Hydrophilic surface: 224.65

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.