MMsINC Database Search


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MMsINC code: MMs00853782

Type: Ionized
Formula: C₂₂H₂₀NO₃-

SMILES:

O=C(C)c1cc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H21NO3/c1-15-6-8-17(9-7-15)21-12-10-19(11-13-22(25)26)23(21)20-5-3-4-18(14-20)16(2)24/h3-10,12,14H,11,13H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8572 kcal/mol

Physical Properties
Molecular Weight: 346.406 g/mol	logS: -5.0535	SlogP: 3.33779	Reactive groups: 0

Topological Properties
Globularity: 0.138071	Sterimol/B1: 3.69269	Sterimol/B2: 3.87943	Sterimol/B3: 4.8701
Sterimol/B4: 7.446	Sterimol/L: 15.7138

Surface and Volume Properties
Accessible surface: 607.5	Positive charged surface: 346.491	Negative charged surface: 261.009	Volume: 348
Hydrophobic surface: 474.844	Hydrophilic surface: 132.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00853781
CHEMDIV-ZINC00470162