MMsINC Database Search


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MMsINC code: MMs00919863

Type: Neutral
Formula: C₁₆H₁₄N₂O₄

SMILES:

o1cccc1CNC(=O)c1noc(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H14N2O4/c1-20-12-6-4-11(5-7-12)15-9-14(18-22-15)16(19)17-10-13-3-2-8-21-13/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5504 kcal/mol

Physical Properties
Molecular Weight: 298.298 g/mol	logS: -4.29531	SlogP: 3.1396	Reactive groups: 0

Topological Properties
Globularity: 0.0148617	Sterimol/B1: 3.03263	Sterimol/B2: 3.44496	Sterimol/B3: 3.53497
Sterimol/B4: 4.76533	Sterimol/L: 19.7382

Surface and Volume Properties
Accessible surface: 565.097	Positive charged surface: 322.15	Negative charged surface: 242.946	Volume: 276.375
Hydrophobic surface: 449.824	Hydrophilic surface: 115.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.