MMsINC Database Search


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

MMsINC code: MMs02248508

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

O(C)c1cc(ccc1OC)\C=C\C=C\C(=O)[O-]

InChI:

InChI=1/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/p-1/b5-3+,6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8304 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -3.35403	SlogP: 1.0231	Reactive groups: 0

Topological Properties
Globularity: 0.0209902	Sterimol/B1: 2.07421	Sterimol/B2: 2.53699	Sterimol/B3: 2.64261
Sterimol/B4: 7.27296	Sterimol/L: 16.1216

Surface and Volume Properties
Accessible surface: 488.152	Positive charged surface: 308.168	Negative charged surface: 179.984	Volume: 228.25
Hydrophobic surface: 358.846	Hydrophilic surface: 129.306

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:

MMs02248507
NCID-ZINC01594134