MMsINC Database Search


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

MMsINC code: MMs00724715

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(=CC1=O)C

InChI:

InChI=1/C20H18O3/c1-14-13-19(21)23-20-15(2)18(11-10-17(14)20)22-12-6-9-16-7-4-3-5-8-16/h3-11,13H,12H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.268 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.58597	SlogP: 4.40952	Reactive groups: 0

Topological Properties
Globularity: 0.0190798	Sterimol/B1: 2.14743	Sterimol/B2: 2.74508	Sterimol/B3: 3.05304
Sterimol/B4: 6.80381	Sterimol/L: 18.6437

Surface and Volume Properties
Accessible surface: 581.997	Positive charged surface: 329.808	Negative charged surface: 252.189	Volume: 305.375
Hydrophobic surface: 503.293	Hydrophilic surface: 78.704

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.