MMsINC Database Search


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MMsINC code: MMs02357133

Type: Neutral
Formula: C₂₂H₂₂NO₄+

SMILES:

O(C)c1c2c(ccc1OC)c([n+]1c(c3cc(OC)c(OC)cc3cc1)c2)C

InChI:

InChI=1/C22H22NO4/c1-13-15-6-7-19(24-2)22(27-5)17(15)11-18-16-12-21(26-4)20(25-3)10-14(16)8-9-23(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)=174.895 kcal/mol

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

Topological Properties
Globularity: 0.0178054	Sterimol/B1: 1.97146	Sterimol/B2: 2.80991	Sterimol/B3: 2.86848
Sterimol/B4: 9.95701	Sterimol/L: 18.07

Surface and Volume Properties
Accessible surface: 607.463	Positive charged surface: 468.616	Negative charged surface: 118.519	Volume: 354.625
Hydrophobic surface: 552.559	Hydrophilic surface: 54.904

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.