MMsINC Database Search


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MMsINC code: MMs00739214

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C15H16N2O4/c1-2-3-8-21-12-7-5-4-6-10(12)9-11-13(18)16-15(20)17-14(11)19/h4-7,9H,2-3,8H2,1H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3801 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.90568	SlogP: 1.6149	Reactive groups: 0

Topological Properties
Globularity: 0.0581851	Sterimol/B1: 2.83161	Sterimol/B2: 3.0688	Sterimol/B3: 3.83589
Sterimol/B4: 7.83609	Sterimol/L: 15.8095

Surface and Volume Properties
Accessible surface: 533.611	Positive charged surface: 341.346	Negative charged surface: 192.266	Volume: 266
Hydrophobic surface: 325.426	Hydrophilic surface: 208.185

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.