MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03059521

Type: Ionized
Formula: C₁₇H₂₀NO₄+

SMILES:

O(C)c1ccc(OC)cc1C1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C17H19NO4/c1-21-11-3-4-16(22-2)13(8-11)17-12-9-15(20)14(19)7-10(12)5-6-18-17/h3-4,7-9,17-20H,5-6H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.781 kcal/mol

Physical Properties
Molecular Weight: 302.35 g/mol	logS: -2.42962	SlogP: 1.41937	Reactive groups: 0

Topological Properties
Globularity: 0.264426	Sterimol/B1: 2.42917	Sterimol/B2: 2.69036	Sterimol/B3: 5.83808
Sterimol/B4: 8.67457	Sterimol/L: 12.5497

Surface and Volume Properties
Accessible surface: 538.105	Positive charged surface: 423.112	Negative charged surface: 114.993	Volume: 292.5
Hydrophobic surface: 408.471	Hydrophilic surface: 129.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03059520
PUBCHEM-ZINC03727898