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MMsINC code: MMs02430429

Type: Ionized
Formula: C₁₆H₂₂NO₃+

SMILES:

O1C2CCC1C[NH+](C2)CC(OC(=O)c1ccccc1)C

InChI:

InChI=1/C16H21NO3/c1-12(19-16(18)13-5-3-2-4-6-13)9-17-10-14-7-8-15(11-17)20-14/h2-6,12,14-15H,7-11H2,1H3/p+1/t12-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5944 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -2.81118	SlogP: 0.678	Reactive groups: 0

Topological Properties
Globularity: 0.177832	Sterimol/B1: 2.29407	Sterimol/B2: 3.5341	Sterimol/B3: 4.21372
Sterimol/B4: 8.4243	Sterimol/L: 13.2775

Surface and Volume Properties
Accessible surface: 509.794	Positive charged surface: 353.989	Negative charged surface: 155.805	Volume: 279.625
Hydrophobic surface: 426.362	Hydrophilic surface: 83.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02430428
NCID-ZINC05030051