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MMsINC code: MMs03378498

Type: Ionized
Formula: C₂₂H₂₄NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCCCC2)=C(O)C(c2ccccc2)=C1C

InChI:

InChI=1/C22H23NO3/c1-15-20(16-8-4-2-5-9-16)21(25)17-10-11-19(24)18(22(17)26-15)14-23-12-6-3-7-13-23/h2,4-5,8-11,25H,3,6-7,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.276 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -4.82078	SlogP: 2.7217	Reactive groups: 1

Topological Properties
Globularity: 0.0984789	Sterimol/B1: 2.5423	Sterimol/B2: 2.54387	Sterimol/B3: 5.07487
Sterimol/B4: 8.43024	Sterimol/L: 16.4133

Surface and Volume Properties
Accessible surface: 608.857	Positive charged surface: 414.487	Negative charged surface: 188.892	Volume: 350.125
Hydrophobic surface: 528.427	Hydrophilic surface: 80.43

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

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:

MMs03378497
PUBCHEM-ZINC05764978