MMsINC Database Search


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

MMsINC code: MMs03470483

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O=C(\C=C(/O)\C=C(/O)\c1ccc(cc1)-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H14O5/c19-15(11-17(21)18(22)23)10-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,19-20H,(H,22,23)/p-1/b15-11-,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8822 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -4.73226	SlogP: 2.0134	Reactive groups: 1

Topological Properties
Globularity: 0.0130645	Sterimol/B1: 2.65971	Sterimol/B2: 2.88874	Sterimol/B3: 3.81064
Sterimol/B4: 4.7281	Sterimol/L: 19.8522

Surface and Volume Properties
Accessible surface: 555.523	Positive charged surface: 266.667	Negative charged surface: 284.318	Volume: 287
Hydrophobic surface: 373.854	Hydrophilic surface: 181.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03470478
PUBCHEM-ZINC05974769