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MMsINC code: MMs03337474

Type: Ionized
Formula: C₁₉H₃₀NO₃+

SMILES:

O(C)c1cc2C3[NH+](CC(CC)C(O)(C3)CC)CCc2cc1OC

InChI:

InChI=1/C19H29NO3/c1-5-14-12-20-8-7-13-9-17(22-3)18(23-4)10-15(13)16(20)11-19(14,21)6-2/h9-10,14,16,21H,5-8,11-12H2,1-4H3/p+1/t14-,16+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2564 kcal/mol

Physical Properties
Molecular Weight: 320.453 g/mol	logS: -3.11238	SlogP: 1.85237	Reactive groups: 0

Topological Properties
Globularity: 0.100848	Sterimol/B1: 2.52871	Sterimol/B2: 2.55022	Sterimol/B3: 5.10699
Sterimol/B4: 8.28265	Sterimol/L: 14.834

Surface and Volume Properties
Accessible surface: 579.068	Positive charged surface: 476.619	Negative charged surface: 102.448	Volume: 336.625
Hydrophobic surface: 486.323	Hydrophilic surface: 92.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs03337473
PUBCHEM-ZINC05651193