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MMsINC code: MMs00979631

Type: Ionized
Formula: C₂₄H₂₄NO₃+

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC[NH+](Cc1ccccc1)C)=O

InChI:

InChI=1/C24H23NO3/c1-25(17-18-9-3-2-4-10-18)15-16-27-24(26)23-19-11-5-7-13-21(19)28-22-14-8-6-12-20(22)23/h2-14,23H,15-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.719 kcal/mol

Physical Properties
Molecular Weight: 374.46 g/mol	logS: -5.66089	SlogP: 3.4487	Reactive groups: 0

Topological Properties
Globularity: 0.104665	Sterimol/B1: 3.78564	Sterimol/B2: 3.883	Sterimol/B3: 4.36545
Sterimol/B4: 8.39161	Sterimol/L: 17.2739

Surface and Volume Properties
Accessible surface: 656.732	Positive charged surface: 414.984	Negative charged surface: 241.749	Volume: 382.875
Hydrophobic surface: 601.138	Hydrophilic surface: 55.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00979630
CHEMDIV-ZINC05024871