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MMsINC code: MMs00607185

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)C(Cc1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-12(19)18-15-9-7-13(8-10-15)11-16(17(20)21)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5455 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.32913	SlogP: 3.05587	Reactive groups: 0

Topological Properties
Globularity: 0.083097	Sterimol/B1: 3.40681	Sterimol/B2: 3.59674	Sterimol/B3: 4.97767
Sterimol/B4: 5.08462	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 517.582	Positive charged surface: 313.846	Negative charged surface: 203.736	Volume: 278.75
Hydrophobic surface: 380	Hydrophilic surface: 137.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00607186
CHEMBRIDGE-ZINC00314467