MMsINC Database Search


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MMsINC code: MMs00719466

Type: Ionized
Formula: C₁₃H₂₂NO₃+

SMILES:

O(CCC[NH+](C)C)c1c(OC)cccc1OC

InChI:

InChI=1/C13H21NO3/c1-14(2)9-6-10-17-13-11(15-3)7-5-8-12(13)16-4/h5,7-8H,6,9-10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1972 kcal/mol

Physical Properties
Molecular Weight: 240.323 g/mol	logS: -1.61129	SlogP: 0.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0518726	Sterimol/B1: 2.25453	Sterimol/B2: 3.75455	Sterimol/B3: 4.79134
Sterimol/B4: 6.80597	Sterimol/L: 14.5653

Surface and Volume Properties
Accessible surface: 516.973	Positive charged surface: 456.531	Negative charged surface: 60.4423	Volume: 256.625
Hydrophobic surface: 446.37	Hydrophilic surface: 70.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00719465
CHEMBRIDGE-ZINC02822771