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MMsINC code: MMs00497495

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23NO3/c1-15-4-7-19(14-16(15)2)23-18(9-13-22(24)25)8-12-21(23)17-5-10-20(26-3)11-6-17/h4-8,10-12,14H,9,13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.44 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.00508	SlogP: 4.78691	Reactive groups: 0

Topological Properties
Globularity: 0.0967165	Sterimol/B1: 1.99037	Sterimol/B2: 3.05167	Sterimol/B3: 4.80086
Sterimol/B4: 10.0769	Sterimol/L: 17.5279

Surface and Volume Properties
Accessible surface: 608.496	Positive charged surface: 388.789	Negative charged surface: 219.707	Volume: 352.5
Hydrophobic surface: 494.989	Hydrophilic surface: 113.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00497496
CHEMBLOCK-ZINC00099256