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MMsINC code: MMs01396902

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O(CC(O)C[NH2+]CCOc1ccc(cc1)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H25NO4/c1-15-6-8-19(9-7-15)24-11-10-21-13-18(23)14-25-20-5-3-4-17(12-20)16(2)22/h3-9,12,18,21,23H,10-11,13-14H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3292 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -3.60618	SlogP: 1.57972	Reactive groups: 0

Topological Properties
Globularity: 0.0238878	Sterimol/B1: 2.64166	Sterimol/B2: 3.32373	Sterimol/B3: 3.60095
Sterimol/B4: 7.08749	Sterimol/L: 21.7527

Surface and Volume Properties
Accessible surface: 681.332	Positive charged surface: 460.221	Negative charged surface: 221.11	Volume: 352.375
Hydrophobic surface: 577.262	Hydrophilic surface: 104.07

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:

MMs01396901
ENAMINE-ZINC03362947