MMsINC Database Search


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

MMsINC code: MMs02230355

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

Oc1ccccc1\C=C\C(=O)CCC(=O)[O-]

InChI:

InChI=1/C12H12O4/c13-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)14/h1-6,14H,7-8H2,(H,15,16)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9675 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -1.85379	SlogP: 0.5046	Reactive groups: 1

Topological Properties
Globularity: 0.0328341	Sterimol/B1: 2.51957	Sterimol/B2: 2.74494	Sterimol/B3: 2.84596
Sterimol/B4: 5.74476	Sterimol/L: 15.4544

Surface and Volume Properties
Accessible surface: 444.64	Positive charged surface: 235.042	Negative charged surface: 209.598	Volume: 206
Hydrophobic surface: 274.643	Hydrophilic surface: 169.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02230354
NCID-ZINC01569806