MMsINC Database Search


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MMsINC code: MMs01765859

Type: Neutral
Formula: C₂₁H₂₆NO₅+

SMILES:

o1c(C)c(cc1C)C(=O)CC1[N+](CCc2c1c(OC)c1OCOc1c2)(C)C

InChI:

InChI=1/C21H26NO5/c1-12-8-15(13(2)27-12)17(23)10-16-19-14(6-7-22(16,3)4)9-18-20(21(19)24-5)26-11-25-18/h8-9,16H,6-7,10-11H2,1-5H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.247 kcal/mol

Physical Properties
Molecular Weight: 372.441 g/mol	logS: -3.5219	SlogP: 3.67581	Reactive groups: 0

Topological Properties
Globularity: 0.318908	Sterimol/B1: 4.95859	Sterimol/B2: 5.26895	Sterimol/B3: 6.28767
Sterimol/B4: 6.32865	Sterimol/L: 13.8773

Surface and Volume Properties
Accessible surface: 588.24	Positive charged surface: 440.416	Negative charged surface: 147.824	Volume: 353.375
Hydrophobic surface: 493.482	Hydrophilic surface: 94.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.