MMsINC Database Search


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MMsINC code: MMs00283499

Type: Neutral
Formula: C₂₄H₂₇O₃+

SMILES:

[o+]1c(cc(cc1C)-c1ccc(OCCC)cc1)-c1ccc(OCCC)cc1

InChI:

InChI=1/C24H27O3/c1-4-14-25-22-10-6-19(7-11-22)21-16-18(3)27-24(17-21)20-8-12-23(13-9-20)26-15-5-2/h6-13,16-17H,4-5,14-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.75 kcal/mol

Physical Properties
Molecular Weight: 363.477 g/mol	logS: -7.55145	SlogP: 6.78072	Reactive groups: 0

Topological Properties
Globularity: 0.00778199	Sterimol/B1: 2.02544	Sterimol/B2: 2.37605	Sterimol/B3: 2.51284
Sterimol/B4: 11.4919	Sterimol/L: 20.0656

Surface and Volume Properties
Accessible surface: 722.696	Positive charged surface: 450.414	Negative charged surface: 253.8	Volume: 381.375
Hydrophobic surface: 654.45	Hydrophilic surface: 68.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.