MMsINC Database Search


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MMsINC code: MMs02685284

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(CC)c1ccc(cc1)\C=C\1/C(=O)N(C)C(=O)NC/1=O

InChI:

InChI=1/C14H14N2O4/c1-3-20-10-6-4-9(5-7-10)8-11-12(17)15-14(19)16(2)13(11)18/h4-8H,3H2,1-2H3,(H,15,17,19)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2266 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.0827	SlogP: 1.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0463734	Sterimol/B1: 2.83579	Sterimol/B2: 3.26526	Sterimol/B3: 3.63524
Sterimol/B4: 5.63162	Sterimol/L: 14.955

Surface and Volume Properties
Accessible surface: 490.339	Positive charged surface: 324.388	Negative charged surface: 165.951	Volume: 249.375
Hydrophobic surface: 324.926	Hydrophilic surface: 165.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.