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MMsINC code: MMs02848608

Type: Ionized
Formula: C₂₂H₂₆NO₃+

SMILES:

O(C(=O)c1ccccc1)C1(CCC[NH+](C1)C(C)C)C(=O)c1ccccc1

InChI:

InChI=1/C22H25NO3/c1-17(2)23-15-9-14-22(16-23,20(24)18-10-5-3-6-11-18)26-21(25)19-12-7-4-8-13-19/h3-8,10-13,17H,9,14-16H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6265 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -4.94616	SlogP: 2.5522	Reactive groups: 0

Topological Properties
Globularity: 0.169713	Sterimol/B1: 3.19371	Sterimol/B2: 5.80965	Sterimol/B3: 5.89501
Sterimol/B4: 5.94985	Sterimol/L: 15.1579

Surface and Volume Properties
Accessible surface: 607.493	Positive charged surface: 396.68	Negative charged surface: 210.813	Volume: 361
Hydrophobic surface: 538.278	Hydrophilic surface: 69.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02848607
PUBCHEM-ZINC02010196