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MMsINC code: MMs02301489

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1c2-c3c4C([NH+](CCc4cc(OC)c3O)C)Cc2ccc1OC

InChI:

InChI=1/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.348 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -3.81525	SlogP: 1.84844	Reactive groups: 0

Topological Properties
Globularity: 0.0966661	Sterimol/B1: 1.969	Sterimol/B2: 3.5434	Sterimol/B3: 3.79853
Sterimol/B4: 11.0106	Sterimol/L: 14.2399

Surface and Volume Properties
Accessible surface: 573.737	Positive charged surface: 480.776	Negative charged surface: 89.5631	Volume: 334.125
Hydrophobic surface: 499.372	Hydrophilic surface: 74.365

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:

MMs02301488
NCID-ZINC01665312