MMsINC Database Search


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MMsINC code: MMs00625475

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1C)C(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H23NO4/c1-13-5-6-14(19(23)24)11-17(13)21-18(22)12-25-16-9-7-15(8-10-16)20(2,3)4/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8076 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -5.84159	SlogP: 2.67352	Reactive groups: 0

Topological Properties
Globularity: 0.0186033	Sterimol/B1: 2.26419	Sterimol/B2: 3.65556	Sterimol/B3: 3.66045
Sterimol/B4: 8.10172	Sterimol/L: 19.4249

Surface and Volume Properties
Accessible surface: 627.627	Positive charged surface: 363.808	Negative charged surface: 263.819	Volume: 340.625
Hydrophobic surface: 447.719	Hydrophilic surface: 179.908

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

MMs00625474
CHEMBRIDGE-ZINC00467693