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MMsINC code: MMs03101887

Type: Ionized
Formula: C₂₂H₂₈NO₃+

SMILES:

O(C(=O)C1(CC[NH+](CC1)CC(O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H27NO3/c1-2-26-21(25)22(19-11-7-4-8-12-19)13-15-23(16-14-22)17-20(24)18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0731 kcal/mol

Physical Properties
Molecular Weight: 354.47 g/mol	logS: -3.89565	SlogP: 1.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0991509	Sterimol/B1: 2.42161	Sterimol/B2: 3.4213	Sterimol/B3: 4.33812
Sterimol/B4: 8.56591	Sterimol/L: 17.7032

Surface and Volume Properties
Accessible surface: 652.89	Positive charged surface: 440.583	Negative charged surface: 212.307	Volume: 367.125
Hydrophobic surface: 563.206	Hydrophilic surface: 89.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03101886
PUBCHEM-ZINC04214073