MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02547079

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O(C(C)(C)C)C(=O)n1cccc1-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H17NO4/c1-16(2,3)21-15(20)17-10-4-5-13(17)11-6-8-12(9-7-11)14(18)19/h4-10H,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6232 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.7929	SlogP: 2.3018	Reactive groups: 0

Topological Properties
Globularity: 0.100862	Sterimol/B1: 2.45953	Sterimol/B2: 2.8949	Sterimol/B3: 4.79234
Sterimol/B4: 7.98803	Sterimol/L: 15.0662

Surface and Volume Properties
Accessible surface: 524.747	Positive charged surface: 285.274	Negative charged surface: 239.472	Volume: 277
Hydrophobic surface: 353.326	Hydrophilic surface: 171.421

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

MMs02547078
OAKWOOD-ZINC02581095