MMsINC Database Search


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MMsINC code: MMs02348947

Type: Neutral
Formula: C₂₂H₂₂NO₄+

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](cc3cc(OC)c(OC)cc3c1)c2C

InChI:

InChI=1/C22H22NO4/c1-13-18-11-22(27-5)20(25-3)9-15(18)7-17-6-14-8-19(24-2)21(26-4)10-16(14)12-23(13)17/h6-12H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.28 kcal/mol

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -5.70073	SlogP: 4.07452	Reactive groups: 0

Topological Properties
Globularity: 0.00840746	Sterimol/B1: 2.07116	Sterimol/B2: 2.38897	Sterimol/B3: 2.50683
Sterimol/B4: 7.62561	Sterimol/L: 16.9762

Surface and Volume Properties
Accessible surface: 627.304	Positive charged surface: 485.245	Negative charged surface: 120.909	Volume: 349.5
Hydrophobic surface: 569.5	Hydrophilic surface: 57.804

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.