MMsINC Database Search


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MMsINC code: MMs00845386

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H19NO3/c1-18(2,3)13-10-8-12(9-11-13)16(20)19-15-7-5-4-6-14(15)17(21)22/h4-11H,1-3H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8985 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -5.6043	SlogP: 2.5999	Reactive groups: 0

Topological Properties
Globularity: 0.0357249	Sterimol/B1: 2.13931	Sterimol/B2: 4.27496	Sterimol/B3: 4.85709
Sterimol/B4: 5.13524	Sterimol/L: 16.7264

Surface and Volume Properties
Accessible surface: 537.993	Positive charged surface: 303.128	Negative charged surface: 234.865	Volume: 295.125
Hydrophobic surface: 387.04	Hydrophilic surface: 150.953

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:

MMs00845385
CHEMDIV-ZINC00241846