MMsINC Database Search


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MMsINC code: MMs00742339

Type: Ionized
Formula: C₁₅H₂₆NO₃+

SMILES:

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

InChI:

InChI=1/C15H25NO3/c1-5-16(6-2)11-8-12-19-15-13(17-3)9-7-10-14(15)18-4/h7,9-10H,5-6,8,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5416 kcal/mol

Physical Properties
Molecular Weight: 268.377 g/mol	logS: -2.26571	SlogP: 1.3974	Reactive groups: 0

Topological Properties
Globularity: 0.052572	Sterimol/B1: 3.02973	Sterimol/B2: 3.50597	Sterimol/B3: 3.93294
Sterimol/B4: 8.14646	Sterimol/L: 14.9419

Surface and Volume Properties
Accessible surface: 576.895	Positive charged surface: 471.62	Negative charged surface: 105.275	Volume: 295.125
Hydrophobic surface: 504.129	Hydrophilic surface: 72.766

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:

MMs00742338
CHEMBRIDGE-ZINC02932833