MMsINC Database Search


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MMsINC code: MMs00601771

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(C)C)c1ccc(cc1)C1CC(=O)N(C1)C(=O)C

InChI:

InChI=1/C15H19NO3/c1-10(2)19-14-6-4-12(5-7-14)13-8-15(18)16(9-13)11(3)17/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5308 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.49128	SlogP: 2.3362	Reactive groups: 0

Topological Properties
Globularity: 0.0544655	Sterimol/B1: 2.72626	Sterimol/B2: 3.06472	Sterimol/B3: 3.69308
Sterimol/B4: 4.7987	Sterimol/L: 16.6999

Surface and Volume Properties
Accessible surface: 506.404	Positive charged surface: 325.68	Negative charged surface: 180.724	Volume: 260.75
Hydrophobic surface: 383.766	Hydrophilic surface: 122.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.