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MMsINC code: MMs02275637

Type: Ionized
Formula: C₂₂H₂₄NO₄+

SMILES:

O1c2c(cccc2)C(O)=C(C(C(C(=O)C)C[NH+](C)C)c2ccccc2)C1=O

InChI:

InChI=1/C22H23NO4/c1-14(24)17(13-23(2)3)19(15-9-5-4-6-10-15)20-21(25)16-11-7-8-12-18(16)27-22(20)26/h4-12,17,19,25H,13H2,1-3H3/p+1/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4149 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -4.12729	SlogP: 2.0082	Reactive groups: 0

Topological Properties
Globularity: 0.157771	Sterimol/B1: 2.55741	Sterimol/B2: 3.94187	Sterimol/B3: 4.09497
Sterimol/B4: 9.90717	Sterimol/L: 15.9217

Surface and Volume Properties
Accessible surface: 606.771	Positive charged surface: 395.86	Negative charged surface: 210.911	Volume: 366.625
Hydrophobic surface: 476.843	Hydrophilic surface: 129.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02275636
NCID-ZINC01630416