MMsINC Database Search


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MMsINC code: MMs02578917

Type: Neutral
Formula: C₂₂H₂₄NO₅+

SMILES:

[o+]1c2c(cc(OC)cc2)c(N2CCOCC2)cc1-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H24NO5/c1-24-16-5-7-19-17(13-16)18(23-8-10-27-11-9-23)14-21(28-19)15-4-6-20(25-2)22(12-15)26-3/h4-7,12-14H,8-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.997 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -5.86967	SlogP: 4.2433	Reactive groups: 0

Topological Properties
Globularity: 0.0439235	Sterimol/B1: 2.00549	Sterimol/B2: 3.5741	Sterimol/B3: 3.57925
Sterimol/B4: 10.2204	Sterimol/L: 17.3859

Surface and Volume Properties
Accessible surface: 655.331	Positive charged surface: 516.235	Negative charged surface: 128.823	Volume: 365.875
Hydrophobic surface: 587.663	Hydrophilic surface: 67.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.