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MMsINC code: MMs01684642

Type: Ionized
Formula: C₂₁H₃₀NO₄+

SMILES:

O(CC(O)C[NH2+]CCOc1ccccc1OC)c1ccccc1C(C)C

InChI:

InChI=1/C21H29NO4/c1-16(2)18-8-4-5-9-19(18)26-15-17(23)14-22-12-13-25-21-11-7-6-10-20(21)24-3/h4-11,16-17,22-23H,12-15H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0918 kcal/mol

Physical Properties
Molecular Weight: 360.474 g/mol	logS: -4.06128	SlogP: 2.2007	Reactive groups: 0

Topological Properties
Globularity: 0.0574768	Sterimol/B1: 2.43875	Sterimol/B2: 3.33145	Sterimol/B3: 4.78943
Sterimol/B4: 7.68636	Sterimol/L: 18.6843

Surface and Volume Properties
Accessible surface: 678.814	Positive charged surface: 494.83	Negative charged surface: 183.984	Volume: 375.75
Hydrophobic surface: 593.241	Hydrophilic surface: 85.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01684641
ENAMINE-ZINC06605092