MMsINC Database Search


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

MMsINC code: MMs00832338

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(=CC1=O)CC

InChI:

InChI=1/C20H16O4/c1-3-12-8-20(21)24-19-10-18-16(9-15(12)19)17(11-23-18)13-4-6-14(22-2)7-5-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9282 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -7.53871	SlogP: 4.8208	Reactive groups: 0

Topological Properties
Globularity: 0.061358	Sterimol/B1: 2.05395	Sterimol/B2: 2.38122	Sterimol/B3: 4.42493
Sterimol/B4: 8.3798	Sterimol/L: 16.3625

Surface and Volume Properties
Accessible surface: 556.935	Positive charged surface: 327.925	Negative charged surface: 223.537	Volume: 305.25
Hydrophobic surface: 443.503	Hydrophilic surface: 113.432

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.