MMsINC Database Search


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MMsINC code: MMs02220789

Type: Neutral
Formula: C₂₂H₂₂NO₄+

SMILES:

O(C)c1cc2cc([n+]3c(c2cc1OC)cc1cc(OC)c(OC)cc1c3)C

InChI:

InChI=1/C22H22NO4/c1-13-6-15-9-20(25-3)22(27-5)11-17(15)18-7-14-8-19(24-2)21(26-4)10-16(14)12-23(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)=170.161 kcal/mol

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

Topological Properties
Globularity: 0.00996031	Sterimol/B1: 2.17569	Sterimol/B2: 2.3924	Sterimol/B3: 2.50631
Sterimol/B4: 10.2556	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 630.401	Positive charged surface: 485.379	Negative charged surface: 123.045	Volume: 349.375
Hydrophobic surface: 572.065	Hydrophilic surface: 58.336

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.