MMsINC Database Search


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MMsINC code: MMs02303345

Type: Neutral
Formula: C₁₆H₁₆NO₄+

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(=O)C[n+]1ccccc1

InChI:

InChI=1/C16H16NO4/c1-12(18)21-15-7-6-13(10-16(15)20-2)14(19)11-17-8-4-3-5-9-17/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9244 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -2.49951	SlogP: 2.0573	Reactive groups: 0

Topological Properties
Globularity: 0.054303	Sterimol/B1: 2.88458	Sterimol/B2: 3.54445	Sterimol/B3: 3.88813
Sterimol/B4: 6.54059	Sterimol/L: 17.0889

Surface and Volume Properties
Accessible surface: 542.189	Positive charged surface: 362.32	Negative charged surface: 179.869	Volume: 274.5
Hydrophobic surface: 439.878	Hydrophilic surface: 102.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.