MMsINC Database Search


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

MMsINC code: MMs02603013

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCC)=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3548 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.38387	SlogP: 4.59226	Reactive groups: 1

Topological Properties
Globularity: 0.0418025	Sterimol/B1: 2.25189	Sterimol/B2: 2.64579	Sterimol/B3: 3.83922
Sterimol/B4: 8.12014	Sterimol/L: 16.0231

Surface and Volume Properties
Accessible surface: 568.553	Positive charged surface: 359.569	Negative charged surface: 208.983	Volume: 311.5
Hydrophobic surface: 509.239	Hydrophilic surface: 59.314

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.