MMsINC Database Search


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MMsINC code: MMs00002554

Type: Ionized
Formula: C₁₆H₂₂NO₃+

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.065 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -2.54233	SlogP: 0.5668	Reactive groups: 0

Topological Properties
Globularity: 0.215334	Sterimol/B1: 3.31923	Sterimol/B2: 3.83766	Sterimol/B3: 4.17337
Sterimol/B4: 6.21819	Sterimol/L: 11.8545

Surface and Volume Properties
Accessible surface: 483.983	Positive charged surface: 361.956	Negative charged surface: 122.026	Volume: 280.125
Hydrophobic surface: 379.353	Hydrophilic surface: 104.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00002553
ACROSORGANICS-ZINC00000367