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MMsINC code: MMs03028196

Type: Ionized
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C)c1cc2C3[NH+](CCc2cc1OC)Cc1cc(OC)ccc1C3

InChI:

InChI=1/C20H23NO3/c1-22-16-5-4-13-9-18-17-11-20(24-3)19(23-2)10-14(17)6-7-21(18)12-15(13)8-16/h4-5,8,10-11,18H,6-7,9,12H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8159 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.51872	SlogP: 2.31264	Reactive groups: 0

Topological Properties
Globularity: 0.0342679	Sterimol/B1: 2.86111	Sterimol/B2: 3.50655	Sterimol/B3: 5.42989
Sterimol/B4: 5.84841	Sterimol/L: 18.8404

Surface and Volume Properties
Accessible surface: 594.158	Positive charged surface: 484.469	Negative charged surface: 109.689	Volume: 332.5
Hydrophobic surface: 552.248	Hydrophilic surface: 41.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03028195
PUBCHEM-ZINC03632464