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MMsINC code: MMs00057320

Type: Ionized
Formula: C₂₂H₃₀NO₄+

SMILES:

O(C)c1ccccc1C1CC[NH+](CC1)CC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C22H29NO4/c1-25-19-7-9-20(10-8-19)27-16-18(24)15-23-13-11-17(12-14-23)21-5-3-4-6-22(21)26-2/h3-10,17-18,24H,11-16H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5293 kcal/mol

Physical Properties
Molecular Weight: 372.485 g/mol	logS: -3.46329	SlogP: 1.906	Reactive groups: 0

Topological Properties
Globularity: 0.0448679	Sterimol/B1: 3.71366	Sterimol/B2: 4.47601	Sterimol/B3: 4.81544
Sterimol/B4: 5.10064	Sterimol/L: 22.3898

Surface and Volume Properties
Accessible surface: 696.813	Positive charged surface: 540.363	Negative charged surface: 156.45	Volume: 382.125
Hydrophobic surface: 637.631	Hydrophilic surface: 59.182

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:

MMs00057319
APOLLO-ZINC04276666