MMsINC Database Search


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MMsINC code: MMs00003245

Type: Ionized
Formula: C₁₆H₁₈NO₄+

SMILES:

Oc1cc(ccc1O)CC1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1027 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -1.66643	SlogP: 1.00774	Reactive groups: 0

Topological Properties
Globularity: 0.0936781	Sterimol/B1: 2.70971	Sterimol/B2: 3.71159	Sterimol/B3: 5.15848
Sterimol/B4: 5.89871	Sterimol/L: 15.5485

Surface and Volume Properties
Accessible surface: 500.052	Positive charged surface: 336.127	Negative charged surface: 163.925	Volume: 270.75
Hydrophobic surface: 300.665	Hydrophilic surface: 199.387

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs00003244
ACROSORGANICS-ZINC00056584