MMsINC Database Search


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MMsINC code: MMs02813305

Type: Neutral
Formula: C₂₂H₁₈NO₆+

SMILES:

O1c2cc(OC)c3c4cc(OC)c5c(c4[n+](cc3c2OC1)C)cc1OCOc1c5

InChI:

InChI=1/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.237 kcal/mol

Physical Properties
Molecular Weight: 392.387 g/mol	logS: -5.60976	SlogP: 3.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0586051	Sterimol/B1: 2.43355	Sterimol/B2: 2.57478	Sterimol/B3: 4.92784
Sterimol/B4: 9.65005	Sterimol/L: 16.5068

Surface and Volume Properties
Accessible surface: 597.137	Positive charged surface: 471.191	Negative charged surface: 102.08	Volume: 347.125
Hydrophobic surface: 447.955	Hydrophilic surface: 149.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.