MMsINC Database Search


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

MMsINC code: MMs01736272

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(ccc(OCc3ccc(OC)cc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H18O4/c1-3-14-10-19(20)23-18-11-16(8-9-17(14)18)22-12-13-4-6-15(21-2)7-5-13/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6378 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.48528	SlogP: 4.253	Reactive groups: 0

Topological Properties
Globularity: 0.0456999	Sterimol/B1: 2.30641	Sterimol/B2: 2.42195	Sterimol/B3: 4.89263
Sterimol/B4: 7.19504	Sterimol/L: 18.2852

Surface and Volume Properties
Accessible surface: 575.905	Positive charged surface: 359.767	Negative charged surface: 216.137	Volume: 300.625
Hydrophobic surface: 464.451	Hydrophilic surface: 111.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.