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MMsINC code: MMs02381002

Type: Ionized
Formula: C₂₂H₂₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(CCC2(C)C)(C)C

InChI:

InChI=1/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5545 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -7.52184	SlogP: 3.6514	Reactive groups: 0

Topological Properties
Globularity: 0.055612	Sterimol/B1: 2.33572	Sterimol/B2: 3.13964	Sterimol/B3: 4.45609
Sterimol/B4: 7.68318	Sterimol/L: 18.1175

Surface and Volume Properties
Accessible surface: 614.962	Positive charged surface: 358.409	Negative charged surface: 256.553	Volume: 352.75
Hydrophobic surface: 426.539	Hydrophilic surface: 188.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02381001
NCID-ZINC03784077