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MMsINC code: MMs03494226

Type: Ionized
Formula: C₁₉H₂₆NO₆+

SMILES:

O(C)c1cc(ccc1OC)CC[NH2+]CC(O)COc1cc(O)c(O)cc1

InChI:

InChI=1/C19H25NO6/c1-24-18-6-3-13(9-19(18)25-2)7-8-20-11-14(21)12-26-15-4-5-16(22)17(23)10-15/h3-6,9-10,14,20-23H,7-8,11-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2483 kcal/mol

Physical Properties
Molecular Weight: 364.418 g/mol	logS: -2.1815	SlogP: 0.66077	Reactive groups: 0

Topological Properties
Globularity: 0.0435789	Sterimol/B1: 2.92049	Sterimol/B2: 3.10618	Sterimol/B3: 4.8931
Sterimol/B4: 6.70152	Sterimol/L: 22.249

Surface and Volume Properties
Accessible surface: 688.115	Positive charged surface: 526.118	Negative charged surface: 161.997	Volume: 355
Hydrophobic surface: 520.828	Hydrophilic surface: 167.287

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs03494225
PUBCHEM-ZINC06018600