MMsINC Database Search


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

MMsINC code: MMs00091055

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1C(=C\C(=C/c2cc(OC)ccc2OC)\C1=O)c1ccc(cc1C)C

InChI:

InChI=1/C21H20O4/c1-13-5-7-18(14(2)9-13)20-12-16(21(22)25-20)10-15-11-17(23-3)6-8-19(15)24-4/h5-12H,1-4H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.492 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.13894	SlogP: 4.30194	Reactive groups: 0

Topological Properties
Globularity: 0.0181428	Sterimol/B1: 2.84336	Sterimol/B2: 2.95271	Sterimol/B3: 5.72843
Sterimol/B4: 6.15178	Sterimol/L: 17.3134

Surface and Volume Properties
Accessible surface: 618.894	Positive charged surface: 420.511	Negative charged surface: 198.383	Volume: 331.5
Hydrophobic surface: 564.223	Hydrophilic surface: 54.671

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.