MMsINC Database Search


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MMsINC code: MMs00105849

Type: Ionized
Formula: C₁₆H₁₆NO₄+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]Cc1cc2OCOc2cc1

InChI:

InChI=1/C16H15NO4/c1-3-13-15(20-9-18-13)5-11(1)7-17-8-12-2-4-14-16(6-12)21-10-19-14/h1-6,17H,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3431 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -2.77909	SlogP: 1.9404	Reactive groups: 0

Topological Properties
Globularity: 0.113767	Sterimol/B1: 2.66396	Sterimol/B2: 3.33785	Sterimol/B3: 5.04949
Sterimol/B4: 5.77179	Sterimol/L: 16.6337

Surface and Volume Properties
Accessible surface: 526.927	Positive charged surface: 367.098	Negative charged surface: 159.829	Volume: 266
Hydrophobic surface: 391.078	Hydrophilic surface: 135.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00105848
ASINEX-ZINC00275522