MMsINC Database Search


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MMsINC code: MMs02263020

Type: Ionized
Formula: C₁₇H₂₂NO₄+

SMILES:

O(C)c1cc(ccc1OC)C([NH3+])Cc1cc(O)c(OC)cc1

InChI:

InChI=1/C17H21NO4/c1-20-15-6-4-11(9-14(15)19)8-13(18)12-5-7-16(21-2)17(10-12)22-3/h4-7,9-10,13,19H,8,18H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6617 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -2.64397	SlogP: 2.03917	Reactive groups: 0

Topological Properties
Globularity: 0.04112	Sterimol/B1: 2.91475	Sterimol/B2: 4.05662	Sterimol/B3: 4.48013
Sterimol/B4: 5.29614	Sterimol/L: 18.5306

Surface and Volume Properties
Accessible surface: 584.069	Positive charged surface: 467.932	Negative charged surface: 116.137	Volume: 306.625
Hydrophobic surface: 471.121	Hydrophilic surface: 112.948

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02263019
NCID-ZINC01612752