MMsINC Database Search


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MMsINC code: MMs02218866

Type: Neutral
Formula: C₂₂H₂₀NO₅+

SMILES:

O1c2cc(OC)c3c4c([n+](cc3c2OC1)C)c1cc(OC)c(OC)cc1cc4

InChI:

InChI=1/C22H20NO5/c1-23-10-15-20(18(26-4)9-19-22(15)28-11-27-19)13-6-5-12-7-16(24-2)17(25-3)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.571 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -5.70504	SlogP: 4.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0449409	Sterimol/B1: 2.47357	Sterimol/B2: 2.57505	Sterimol/B3: 4.80209
Sterimol/B4: 8.75044	Sterimol/L: 16.6927

Surface and Volume Properties
Accessible surface: 605.837	Positive charged surface: 483.834	Negative charged surface: 97.7103	Volume: 347.375
Hydrophobic surface: 504.195	Hydrophilic surface: 101.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.