MMsINC Database Search


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

MMsINC code: MMs00091053

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1C(=C\C(=C/c2cc(OC)c(cc2)C)\C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H20O4/c1-4-24-18-9-7-16(8-10-18)20-13-17(21(22)25-20)11-15-6-5-14(2)19(12-15)23-3/h5-13H,4H2,1-3H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.881 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.67878	SlogP: 4.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0158837	Sterimol/B1: 2.8162	Sterimol/B2: 3.16104	Sterimol/B3: 4.08875
Sterimol/B4: 4.62557	Sterimol/L: 20.3156

Surface and Volume Properties
Accessible surface: 630.25	Positive charged surface: 416.388	Negative charged surface: 213.861	Volume: 330.125
Hydrophobic surface: 549.88	Hydrophilic surface: 80.37

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.