MMsINC Database Search


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MMsINC code: MMs00156989

Type: Ionized
Formula: C₂₂H₂₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H27NO3/c1-21(2,3)16-11-15(12-17(13-16)22(4,5)6)19(24)23-18-9-7-14(8-10-18)20(25)26/h7-13H,1-6H3,(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)=89.7686 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -7.62388	SlogP: 3.8974	Reactive groups: 0

Topological Properties
Globularity: 0.0695355	Sterimol/B1: 2.18651	Sterimol/B2: 3.6841	Sterimol/B3: 3.96847
Sterimol/B4: 9.8855	Sterimol/L: 17.2635

Surface and Volume Properties
Accessible surface: 641.684	Positive charged surface: 377.602	Negative charged surface: 264.082	Volume: 368.125
Hydrophobic surface: 422.953	Hydrophilic surface: 218.731

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

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Parent related molecule:

MMs00156988
ASINEX-ZINC00754401