MMsINC Database Search


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MMsINC code: MMs03086955

Type: Neutral
Formula: C₁₉H₂₅NO₃

SMILES:

O1CC2(COC(=O)C)C(C(C1c1cccnc1)C(=CC2C)C)C

InChI:

InChI=1/C19H25NO3/c1-12-8-13(2)19(10-22-15(4)21)11-23-18(17(12)14(19)3)16-6-5-7-20-9-16/h5-9,13-14,17-18H,10-11H2,1-4H3/t13-,14+,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.067 kcal/mol

Physical Properties
Molecular Weight: 315.413 g/mol	logS: -2.61387	SlogP: 3.6462	Reactive groups: 0

Topological Properties
Globularity: 0.178543	Sterimol/B1: 2.64748	Sterimol/B2: 4.21458	Sterimol/B3: 4.56054
Sterimol/B4: 7.87972	Sterimol/L: 13.1007

Surface and Volume Properties
Accessible surface: 517.24	Positive charged surface: 353.871	Negative charged surface: 163.368	Volume: 308.125
Hydrophobic surface: 417.236	Hydrophilic surface: 100.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.