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MMsINC code: MMs00105848

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)CNCc1cc2OCOc2cc1

InChI:

InChI=1/C16H15NO4/c1-3-13-15(20-9-18-13)5-11(1)7-17-8-12-2-4-14-16(6-12)21-10-19-14/h1-6,17H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4537 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.80348	SlogP: 2.9666	Reactive groups: 0

Topological Properties
Globularity: 0.0925433	Sterimol/B1: 2.60208	Sterimol/B2: 3.4811	Sterimol/B3: 4.11965
Sterimol/B4: 5.87088	Sterimol/L: 16.9525

Surface and Volume Properties
Accessible surface: 529.074	Positive charged surface: 363.981	Negative charged surface: 165.093	Volume: 263.5
Hydrophobic surface: 393.061	Hydrophilic surface: 136.013

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

MMs00105849
ASINEX-ZINC00275522