MMsINC Database Search


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MMsINC code: MMs02224693

Type: Neutral
Formula: C₂₄H₂₈NO₆+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](ccc2c1cc(OC)c(OC)c2)CC(OCC)=O

InChI:

InChI=1/C24H28NO6/c1-6-31-24(26)15-25-10-9-17-13-22(29-4)23(30-5)14-18(17)19(25)11-16-7-8-20(27-2)21(12-16)28-3/h7-10,12-14H,6,11,15H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.253 kcal/mol

Physical Properties
Molecular Weight: 426.489 g/mol	logS: -4.76699	SlogP: 3.58197	Reactive groups: 1

Topological Properties
Globularity: 0.171167	Sterimol/B1: 2.77035	Sterimol/B2: 3.83466	Sterimol/B3: 5.33709
Sterimol/B4: 11.1457	Sterimol/L: 16.7822

Surface and Volume Properties
Accessible surface: 712.024	Positive charged surface: 561.33	Negative charged surface: 141.915	Volume: 411.625
Hydrophobic surface: 609.619	Hydrophilic surface: 102.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.