MMsINC Database Search


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

MMsINC code: MMs02350918

Type: Ionized
Formula: C₁₁H₁₀O₄-2

SMILES:

O=C([O-])Cc1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C11H12O4/c12-10(13)6-5-8-3-1-2-4-9(8)7-11(14)15/h1-4H,5-7H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2564 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.84944	SlogP: -1.33856	Reactive groups: 0

Topological Properties
Globularity: 0.137522	Sterimol/B1: 2.54009	Sterimol/B2: 3.27664	Sterimol/B3: 3.41123
Sterimol/B4: 7.2745	Sterimol/L: 11.3689

Surface and Volume Properties
Accessible surface: 398.905	Positive charged surface: 185.852	Negative charged surface: 213.053	Volume: 191.375
Hydrophobic surface: 218.248	Hydrophilic surface: 180.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02350917
NCID-ZINC01727327