MMsINC Database Search


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MMsINC code: MMs03373869

Type: Ionized
Formula: C₁₆H₂₂NO₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1c2c(cccc2)c(O)cc1

InChI:

InChI=1/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1549 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -3.14562	SlogP: 1.2569	Reactive groups: 0

Topological Properties
Globularity: 0.032855	Sterimol/B1: 2.15996	Sterimol/B2: 3.8925	Sterimol/B3: 4.13958
Sterimol/B4: 6.2233	Sterimol/L: 16.3788

Surface and Volume Properties
Accessible surface: 540.809	Positive charged surface: 361.096	Negative charged surface: 169.332	Volume: 283.875
Hydrophobic surface: 415.37	Hydrophilic surface: 125.439

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

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:

MMs03373868
PUBCHEM-ZINC05760453