MMsINC Database Search


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MMsINC code: MMs00310393

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(C(C)C)C3=O

InChI:

InChI=1/C17H17NO3/c1-8(2)18-16(20)14-11-7-12(19)13(15(14)17(18)21)10-6-4-3-5-9(10)11/h3-6,8,11,13-15H,7H2,1-2H3/t11-,13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7148 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.48512	SlogP: 1.8498	Reactive groups: 0

Topological Properties
Globularity: 0.202126	Sterimol/B1: 2.77159	Sterimol/B2: 3.83857	Sterimol/B3: 4.34029
Sterimol/B4: 6.52156	Sterimol/L: 12.7703

Surface and Volume Properties
Accessible surface: 484.728	Positive charged surface: 279.36	Negative charged surface: 205.368	Volume: 267
Hydrophobic surface: 341.789	Hydrophilic surface: 142.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.