MMsINC Database Search


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

MMsINC code: MMs02346162

Type: Ionized
Formula: C₁₆H₁₂O₄-2

SMILES:

O=C([O-])c1ccccc1-c1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C16H14O4/c17-15(18)10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.982 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.21435	SlogP: 0.39957	Reactive groups: 0

Topological Properties
Globularity: 0.183955	Sterimol/B1: 2.85084	Sterimol/B2: 2.92772	Sterimol/B3: 4.54304
Sterimol/B4: 8.34289	Sterimol/L: 11.073

Surface and Volume Properties
Accessible surface: 472.52	Positive charged surface: 217.474	Negative charged surface: 254.673	Volume: 252.5
Hydrophobic surface: 304.401	Hydrophilic surface: 168.119

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:

MMs02346161
NCID-ZINC01721300