MMsINC Database Search


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

MMsINC code: MMs03589374

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

Oc1cc(ccc1)\C=C\C(=O)\C=C(/O)\C=C\c1cc(O)ccc1

InChI:

InChI=1/C19H16O4/c20-16-5-1-3-14(11-16)7-9-18(22)13-19(23)10-8-15-4-2-6-17(21)12-15/h1-13,20-22H/b9-7+,10-8+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9048 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.92533	SlogP: 3.8354	Reactive groups: 1

Topological Properties
Globularity: 0.00233327	Sterimol/B1: 2.16424	Sterimol/B2: 2.46639	Sterimol/B3: 2.55729
Sterimol/B4: 5.96229	Sterimol/L: 20.5249

Surface and Volume Properties
Accessible surface: 587.816	Positive charged surface: 311.779	Negative charged surface: 276.037	Volume: 297.375
Hydrophobic surface: 427.073	Hydrophilic surface: 160.743

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

Ions/Tautomers related molecules

MMs03589376
PUBCHEM-ZINC06188155