MMsINC Database Search


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MMsINC code: MMs03456053

Type: Ionized
Formula: C₁₁H₇O₃-

SMILES:

O=C(C#CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H8O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2068 kcal/mol

Physical Properties
Molecular Weight: 187.174 g/mol	logS: -2.75624	SlogP: 0.012708	Reactive groups: 0

Topological Properties
Globularity: 0.0187268	Sterimol/B1: 2.93479	Sterimol/B2: 2.97078	Sterimol/B3: 3.26215
Sterimol/B4: 5.17255	Sterimol/L: 13.1911

Surface and Volume Properties
Accessible surface: 399.368	Positive charged surface: 169.826	Negative charged surface: 229.542	Volume: 179.375
Hydrophobic surface: 249.249	Hydrophilic surface: 150.119

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:

MMs03456052
PUBCHEM-ZINC05946343