MMsINC Database Search


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MMsINC code: MMs02578865

Type: Neutral
Formula: C₂₁H₂₂NO₄+

SMILES:

[o+]1c2c(cc(OC)cc2)c(N2CCOCC2)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C21H22NO4/c1-23-16-5-3-15(4-6-16)21-14-19(22-9-11-25-12-10-22)18-13-17(24-2)7-8-20(18)26-21/h3-8,13-14H,9-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.577 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.81929	SlogP: 4.2347	Reactive groups: 0

Topological Properties
Globularity: 0.0459528	Sterimol/B1: 3.56423	Sterimol/B2: 3.58903	Sterimol/B3: 5.20105
Sterimol/B4: 6.69175	Sterimol/L: 18.1509

Surface and Volume Properties
Accessible surface: 623.156	Positive charged surface: 465.19	Negative charged surface: 147.432	Volume: 339.75
Hydrophobic surface: 559.75	Hydrophilic surface: 63.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.