MMsINC Database Search


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MMsINC code: MMs01900732

Type: Ionized
Formula: C₁₇H₂₂NO₃+

SMILES:

O1c2c(ccc(OCC[NH+]3CCCCC3)c2)C(=CC1=O)C

InChI:

InChI=1/C17H21NO3/c1-13-11-17(19)21-16-12-14(5-6-15(13)16)20-10-9-18-7-3-2-4-8-18/h5-6,11-12H,2-4,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6699 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -3.77943	SlogP: 1.4565	Reactive groups: 0

Topological Properties
Globularity: 0.0684345	Sterimol/B1: 2.90659	Sterimol/B2: 3.53979	Sterimol/B3: 4.47172
Sterimol/B4: 6.37627	Sterimol/L: 16.1961

Surface and Volume Properties
Accessible surface: 550.256	Positive charged surface: 396.339	Negative charged surface: 153.917	Volume: 293
Hydrophobic surface: 461.342	Hydrophilic surface: 88.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01900731
IBS-ZINC04843849