MMsINC Database Search


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MMsINC code: MMs00835097

Type: Ionized
Formula: C₁₆H₂₇N₂O₄+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C)c1c(OC)cccc1OC

InChI:

InChI=1/C16H26N2O4/c1-17-7-9-18(10-8-17)11-13(19)12-22-16-14(20-2)5-4-6-15(16)21-3/h4-6,13,19H,7-12H2,1-3H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.894 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -1.25371	SlogP: -0.7262	Reactive groups: 0

Topological Properties
Globularity: 0.0483569	Sterimol/B1: 2.87516	Sterimol/B2: 3.97686	Sterimol/B3: 5.83169
Sterimol/B4: 5.89774	Sterimol/L: 17.5947

Surface and Volume Properties
Accessible surface: 608.08	Positive charged surface: 530.373	Negative charged surface: 77.7073	Volume: 317.75
Hydrophobic surface: 516.139	Hydrophilic surface: 91.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00835096
CHEMDIV-ZINC00166978