MMsINC Database Search


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MMsINC code: MMs00722405

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C1CCCC1)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C16H16N2O4/c19-14-13(15(20)18-16(21)17-14)9-10-5-7-12(8-6-10)22-11-3-1-2-4-11/h5-9,11H,1-4H2,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9363 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.8174	SlogP: 1.7574	Reactive groups: 0

Topological Properties
Globularity: 0.057649	Sterimol/B1: 2.43274	Sterimol/B2: 3.27084	Sterimol/B3: 3.94157
Sterimol/B4: 5.52738	Sterimol/L: 16.7403

Surface and Volume Properties
Accessible surface: 523.596	Positive charged surface: 334.89	Negative charged surface: 188.706	Volume: 271.75
Hydrophobic surface: 333.249	Hydrophilic surface: 190.347

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.