MMsINC Database Search


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MMsINC code: MMs03033338

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O1C(C(C)C)C(=O)N(C)C(Cc2ccccc2)C1=O

InChI:

InChI=1/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.494 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.77425	SlogP: 1.63747	Reactive groups: 0

Topological Properties
Globularity: 0.124858	Sterimol/B1: 2.17033	Sterimol/B2: 3.34682	Sterimol/B3: 3.8387
Sterimol/B4: 7.30866	Sterimol/L: 12.8606

Surface and Volume Properties
Accessible surface: 472.907	Positive charged surface: 301.517	Negative charged surface: 171.39	Volume: 258.5
Hydrophobic surface: 378.512	Hydrophilic surface: 94.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.