MMsINC Database Search


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MMsINC code: MMs03151206

Type: Neutral
Formula: C₂₃H₂₆NO₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)Cc1[n+](ccc2c1cccc2)CC(OCC)=O

InChI:

InChI=1/C23H26NO5/c1-5-29-22(25)15-24-11-10-17-8-6-7-9-18(17)19(24)12-16-13-20(26-2)23(28-4)21(14-16)27-3/h6-11,13-14H,5,12,15H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.633 kcal/mol

Physical Properties
Molecular Weight: 396.463 g/mol	logS: -4.71661	SlogP: 3.57337	Reactive groups: 1

Topological Properties
Globularity: 0.140989	Sterimol/B1: 2.42004	Sterimol/B2: 4.83488	Sterimol/B3: 5.34116
Sterimol/B4: 8.80751	Sterimol/L: 15.8702

Surface and Volume Properties
Accessible surface: 666.571	Positive charged surface: 504.008	Negative charged surface: 153.136	Volume: 385.125
Hydrophobic surface: 578.958	Hydrophilic surface: 87.613

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.