MMsINC Database Search


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MMsINC code: MMs02385324

Type: Ionized
Formula: C₁₆H₂₂NO₃+

SMILES:

OC1CC2[NH+](C(CC2)C1COC(=O)c1ccccc1)C

InChI:

InChI=1/C16H21NO3/c1-17-12-7-8-14(17)13(15(18)9-12)10-20-16(19)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1/t12-,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0688 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -2.41689	SlogP: 0.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0776954	Sterimol/B1: 2.27511	Sterimol/B2: 3.3299	Sterimol/B3: 4.05425
Sterimol/B4: 5.71653	Sterimol/L: 15.3101

Surface and Volume Properties
Accessible surface: 509.5	Positive charged surface: 353.729	Negative charged surface: 155.771	Volume: 277.75
Hydrophobic surface: 418.837	Hydrophilic surface: 90.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02385323
NCID-ZINC04409180