MMsINC Database Search


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

MMsINC code: MMs02199779

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

O1C=C(\C=C\C=O)C(=O)c2c1c1c(cc2)cccc1

InChI:

InChI=1/C16H10O3/c17-9-3-5-12-10-19-16-13-6-2-1-4-11(13)7-8-14(16)15(12)18/h1-10H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4544 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -4.90763	SlogP: 3.0539	Reactive groups: 1

Topological Properties
Globularity: 2.57922e-07	Sterimol/B1: 2.0985	Sterimol/B2: 2.10171	Sterimol/B3: 3.5615
Sterimol/B4: 5.62269	Sterimol/L: 15.565

Surface and Volume Properties
Accessible surface: 453.458	Positive charged surface: 216.176	Negative charged surface: 226.211	Volume: 235.875
Hydrophobic surface: 349.518	Hydrophilic surface: 103.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.