MMsINC Database Search


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MMsINC code: MMs00829248

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

o1cccc1C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C16H16N2O3/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-7-17-16(19)15-3-2-8-21-15/h2-5,8-10,18H,6-7H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6897 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.45223	SlogP: 2.74197	Reactive groups: 0

Topological Properties
Globularity: 0.0440529	Sterimol/B1: 2.55957	Sterimol/B2: 3.28319	Sterimol/B3: 3.75445
Sterimol/B4: 8.26085	Sterimol/L: 16.6375

Surface and Volume Properties
Accessible surface: 547.882	Positive charged surface: 341.487	Negative charged surface: 201.531	Volume: 271.75
Hydrophobic surface: 429.516	Hydrophilic surface: 118.366

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