MMsINC Database Search


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

MMsINC code: MMs02319292

Type: Ionized
Formula: C₁₅H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C15H12O3/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-11H,(H,16,17)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9272 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -3.93929	SlogP: 1.8564	Reactive groups: 0

Topological Properties
Globularity: 0.285893	Sterimol/B1: 2.31475	Sterimol/B2: 3.51952	Sterimol/B3: 4.1538
Sterimol/B4: 8.35918	Sterimol/L: 10.9345

Surface and Volume Properties
Accessible surface: 458.612	Positive charged surface: 232.325	Negative charged surface: 226.287	Volume: 233.375
Hydrophobic surface: 363.003	Hydrophilic surface: 95.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02319291
NCID-ZINC01686375