MMsINC Database Search


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MMsINC code: MMs02176066

Type: Ionized
Formula: C₁₆H₁₈NO₄+

SMILES:

O(C)c1ccc2c(C[NH2+]CC2c2cc(O)c(O)cc2)c1O

InChI:

InChI=1/C16H17NO4/c1-21-15-5-3-10-11(7-17-8-12(10)16(15)20)9-2-4-13(18)14(19)6-9/h2-6,11,17-20H,7-8H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9063 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -1.89185	SlogP: 1.2873	Reactive groups: 0

Topological Properties
Globularity: 0.104465	Sterimol/B1: 2.13393	Sterimol/B2: 3.48006	Sterimol/B3: 4.06885
Sterimol/B4: 8.19688	Sterimol/L: 14.273

Surface and Volume Properties
Accessible surface: 506.568	Positive charged surface: 382.483	Negative charged surface: 124.085	Volume: 271.5
Hydrophobic surface: 330.04	Hydrophilic surface: 176.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02176065
MDPI-ZINC01719369