MMsINC Database Search


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MMsINC code: MMs00738862

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O(CCC)c1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C15H16N2O5/c1-3-6-22-11-5-4-9(8-12(11)21-2)7-10-13(18)16-15(20)17-14(10)19/h4-5,7-8H,3,6H2,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7768 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -3.44084	SlogP: 1.2334	Reactive groups: 0

Topological Properties
Globularity: 0.0458623	Sterimol/B1: 2.4801	Sterimol/B2: 3.12331	Sterimol/B3: 3.12607
Sterimol/B4: 8.48009	Sterimol/L: 16.0863

Surface and Volume Properties
Accessible surface: 540.01	Positive charged surface: 370.948	Negative charged surface: 169.063	Volume: 272.875
Hydrophobic surface: 320.982	Hydrophilic surface: 219.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.