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MMsINC code: MMs02847982

Type: Ionized
Formula: C₂₂H₂₂NO₃+

SMILES:

Oc1ccccc1C1[NH+](CC(O)c2c1ccc(O)c2)Cc1ccccc1

InChI:

InChI=1/C22H21NO3/c24-16-10-11-17-19(12-16)21(26)14-23(13-15-6-2-1-3-7-15)22(17)18-8-4-5-9-20(18)25/h1-12,21-22,24-26H,13-14H2/p+1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9532 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -3.9637	SlogP: 2.7767	Reactive groups: 0

Topological Properties
Globularity: 0.183963	Sterimol/B1: 3.68843	Sterimol/B2: 4.13537	Sterimol/B3: 4.79016
Sterimol/B4: 7.51167	Sterimol/L: 15.4994

Surface and Volume Properties
Accessible surface: 583.952	Positive charged surface: 362.209	Negative charged surface: 221.743	Volume: 347
Hydrophobic surface: 456.317	Hydrophilic surface: 127.635

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02847981
PUBCHEM-ZINC02008989