MMsINC Database Search


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MMsINC code: MMs00008096

Type: Neutral
Formula: C₂₂H₂₂NO₄+

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.282 kcal/mol

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

Topological Properties
Globularity: 0.00982839	Sterimol/B1: 2.10321	Sterimol/B2: 2.38402	Sterimol/B3: 2.50671
Sterimol/B4: 9.30067	Sterimol/L: 18.2261

Surface and Volume Properties
Accessible surface: 621.608	Positive charged surface: 481.041	Negative charged surface: 119.425	Volume: 350.75
Hydrophobic surface: 562.372	Hydrophilic surface: 59.236

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.