MMsINC Database Search


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

MMsINC code: MMs00741320

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(cc(CC)c(OCC)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C20H20O3/c1-4-14-11-16-18(12-17(14)22-5-2)23-13(3)19(20(16)21)15-9-7-6-8-10-15/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0337 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.61872	SlogP: 4.65397	Reactive groups: 1

Topological Properties
Globularity: 0.0480738	Sterimol/B1: 2.25714	Sterimol/B2: 2.46276	Sterimol/B3: 4.53581
Sterimol/B4: 7.6777	Sterimol/L: 16.9111

Surface and Volume Properties
Accessible surface: 578.477	Positive charged surface: 361.757	Negative charged surface: 216.72	Volume: 310.125
Hydrophobic surface: 500.341	Hydrophilic surface: 78.136

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.