MMsINC Database Search


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

MMsINC code: MMs01737295

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C20H20O4/c1-13(21)10-18-14(2)17-9-8-16(11-19(17)24-20(18)22)23-12-15-6-4-3-5-7-15/h3-9,11,13,21H,10,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.246 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.93586	SlogP: 3.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0397916	Sterimol/B1: 2.20165	Sterimol/B2: 3.09888	Sterimol/B3: 4.24414
Sterimol/B4: 6.47694	Sterimol/L: 19.3657

Surface and Volume Properties
Accessible surface: 594.371	Positive charged surface: 335.031	Negative charged surface: 259.341	Volume: 318.25
Hydrophobic surface: 476.329	Hydrophilic surface: 118.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.