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MMsINC code: MMs02180994

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(C)c1cc(ccc1O)CCC1[NH+](CCc2c1cc(O)c(OC)c2)C

InChI:

InChI=1/C20H25NO4/c1-21-9-8-14-11-20(25-3)18(23)12-15(14)16(21)6-4-13-5-7-17(22)19(10-13)24-2/h5,7,10-12,16,22-23H,4,6,8-9H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0395 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -2.82381	SlogP: 1.95514	Reactive groups: 0

Topological Properties
Globularity: 0.0788467	Sterimol/B1: 2.31287	Sterimol/B2: 2.80708	Sterimol/B3: 4.11464
Sterimol/B4: 9.68156	Sterimol/L: 15.8723

Surface and Volume Properties
Accessible surface: 611.048	Positive charged surface: 479.67	Negative charged surface: 131.379	Volume: 346
Hydrophobic surface: 485.694	Hydrophilic surface: 125.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02180993
MDPI-ZINC03847475