MMsINC Database Search


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MMsINC code: MMs02672410

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C#CC(=O)[O-]

InChI:

InChI=1/C17H14O4/c1-20-16-11-13(8-10-17(18)19)7-9-15(16)21-12-14-5-3-2-4-6-14/h2-7,9,11H,12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2192 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -4.41163	SlogP: 1.64201	Reactive groups: 0

Topological Properties
Globularity: 0.0490336	Sterimol/B1: 2.33498	Sterimol/B2: 3.59492	Sterimol/B3: 3.68673
Sterimol/B4: 7.38535	Sterimol/L: 18.1353

Surface and Volume Properties
Accessible surface: 556.684	Positive charged surface: 304.051	Negative charged surface: 252.633	Volume: 272.5
Hydrophobic surface: 420.091	Hydrophilic surface: 136.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02672409
PUBCHEM-ZINC00393012