MMsINC Database Search


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

MMsINC code: MMs02369708

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

O(C)c1ccc2c(cccc2)c1C(=O)CCCc1ccccc1

InChI:

InChI=1/C21H20O2/c1-23-20-15-14-17-11-5-6-12-18(17)21(20)19(22)13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14-15H,7,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6116 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -5.84456	SlogP: 5.05397	Reactive groups: 0

Topological Properties
Globularity: 0.0279255	Sterimol/B1: 2.31058	Sterimol/B2: 3.36133	Sterimol/B3: 3.36576
Sterimol/B4: 9.67324	Sterimol/L: 16.8237

Surface and Volume Properties
Accessible surface: 580.428	Positive charged surface: 351.832	Negative charged surface: 219.175	Volume: 316
Hydrophobic surface: 551.595	Hydrophilic surface: 28.833

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.