MMsINC Database Search


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

MMsINC code: MMs02406617

Type: Ionized
Formula: C₁₆H₁₀O₄-2

SMILES:

O=C([O-])c1ccc(cc1)\C=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/p-2/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5255 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.71876	SlogP: 0.584	Reactive groups: 0

Topological Properties
Globularity: 0.229165	Sterimol/B1: 2.43333	Sterimol/B2: 4.19354	Sterimol/B3: 4.84876
Sterimol/B4: 5.15683	Sterimol/L: 12.5736

Surface and Volume Properties
Accessible surface: 483.083	Positive charged surface: 220.038	Negative charged surface: 263.046	Volume: 243.75
Hydrophobic surface: 302.408	Hydrophilic surface: 180.675

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:

MMs02406616
NCID-ZINC04792283