MMsINC Database Search


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MMsINC code: MMs00277151

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H18N2O4/c1-20-13-8-11(9-14(21-2)15(13)22-3)16(19)18-10-12-6-4-5-7-17-12/h4-9H,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1428 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.34483	SlogP: 2.3038	Reactive groups: 0

Topological Properties
Globularity: 0.0517045	Sterimol/B1: 1.969	Sterimol/B2: 3.47184	Sterimol/B3: 3.81293
Sterimol/B4: 8.52779	Sterimol/L: 15.7855

Surface and Volume Properties
Accessible surface: 575.379	Positive charged surface: 443.11	Negative charged surface: 132.27	Volume: 290.25
Hydrophobic surface: 496.103	Hydrophilic surface: 79.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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.