MMsINC Database Search


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MMsINC code: MMs01682967

Type: Neutral
Formula: C₂₃H₂₇O₃+

SMILES:

[o+]1c2c(cc(cc2)C)c(OCC)cc1-c1ccc(OCCC(C)C)cc1

InChI:

InChI=1/C23H27O3/c1-5-24-23-15-22(26-21-11-6-17(4)14-20(21)23)18-7-9-19(10-8-18)25-13-12-16(2)3/h6-11,14-16H,5,12-13H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.237 kcal/mol

Physical Properties
Molecular Weight: 351.466 g/mol	logS: -7.96095	SlogP: 6.51292	Reactive groups: 0

Topological Properties
Globularity: 0.0128719	Sterimol/B1: 2.32464	Sterimol/B2: 2.66813	Sterimol/B3: 3.50657
Sterimol/B4: 9.70364	Sterimol/L: 20.5615

Surface and Volume Properties
Accessible surface: 686.513	Positive charged surface: 446.579	Negative charged surface: 228.274	Volume: 367.125
Hydrophobic surface: 597.836	Hydrophilic surface: 88.677

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.