MMsINC Database Search


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MMsINC code: MMs00742053

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O(CCC[NH+]1CCCCC1)c1c(OC)cccc1OC

InChI:

InChI=1/C16H25NO3/c1-18-14-8-6-9-15(19-2)16(14)20-13-7-12-17-10-4-3-5-11-17/h6,8-9H,3-5,7,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3702 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.36544	SlogP: 1.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0431956	Sterimol/B1: 2.15713	Sterimol/B2: 3.245	Sterimol/B3: 3.56319
Sterimol/B4: 9.42747	Sterimol/L: 16.3799

Surface and Volume Properties
Accessible surface: 573.997	Positive charged surface: 490.882	Negative charged surface: 83.1156	Volume: 297.875
Hydrophobic surface: 537.36	Hydrophilic surface: 36.637

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:

MMs00742052
CHEMBRIDGE-ZINC02931618