MMsINC Database Search


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MMsINC code: MMs00834298

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1ccccc1C(C)(C)C

InChI:

InChI=1/C19H21NO4/c1-19(2,3)14-9-5-7-11-16(14)24-12-17(21)20-15-10-6-4-8-13(15)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2112 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.36767	SlogP: 2.3651	Reactive groups: 0

Topological Properties
Globularity: 0.030986	Sterimol/B1: 2.95867	Sterimol/B2: 3.58961	Sterimol/B3: 3.72536
Sterimol/B4: 7.40875	Sterimol/L: 16.1322

Surface and Volume Properties
Accessible surface: 584.738	Positive charged surface: 329.992	Negative charged surface: 254.745	Volume: 320.75
Hydrophobic surface: 436.158	Hydrophilic surface: 148.58

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:

MMs00834297
CHEMDIV-ZINC00133627