MMsINC Database Search


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

MMsINC code: MMs00832326

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3417 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -5.03754	SlogP: 3.76204	Reactive groups: 0

Topological Properties
Globularity: 0.0169909	Sterimol/B1: 2.05773	Sterimol/B2: 2.50649	Sterimol/B3: 2.52511
Sterimol/B4: 6.70391	Sterimol/L: 14.0085

Surface and Volume Properties
Accessible surface: 454.547	Positive charged surface: 257.918	Negative charged surface: 190.785	Volume: 236.625
Hydrophobic surface: 384.246	Hydrophilic surface: 70.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.