MMsINC Database Search


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MMsINC code: MMs00584349

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(CC(=O)Nc1cc(OC)ccc1)c1ccccc1OC

InChI:

InChI=1/C16H17NO4/c1-19-13-7-5-6-12(10-13)17-16(18)11-21-15-9-4-3-8-14(15)20-2/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.057 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.53245	SlogP: 2.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0173179	Sterimol/B1: 2.17336	Sterimol/B2: 3.65632	Sterimol/B3: 4.54871
Sterimol/B4: 5.38245	Sterimol/L: 18.1142

Surface and Volume Properties
Accessible surface: 553.577	Positive charged surface: 385.781	Negative charged surface: 167.796	Volume: 277.875
Hydrophobic surface: 481.952	Hydrophilic surface: 71.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.