MMsINC Database Search


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MMsINC code: MMs02816668

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CCc1cccnc1

InChI:

InChI=1/C16H19NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)7-6-12-5-4-8-17-11-12/h4-5,8-11H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3574 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.45573	SlogP: 2.89254	Reactive groups: 0

Topological Properties
Globularity: 0.0294504	Sterimol/B1: 2.3721	Sterimol/B2: 2.54044	Sterimol/B3: 2.8882
Sterimol/B4: 9.48152	Sterimol/L: 16.3805

Surface and Volume Properties
Accessible surface: 547.016	Positive charged surface: 441.346	Negative charged surface: 105.67	Volume: 275.5
Hydrophobic surface: 509.353	Hydrophilic surface: 37.663

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

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.