MMsINC Database Search


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

MMsINC code: MMs02381785

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1ccc(cc1)C(C(C(C)c1ccc(O)cc1)CC)CC

InChI:

InChI=1/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3/t14-,19+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.082 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.2436	SlogP: 5.4213	Reactive groups: 0

Topological Properties
Globularity: 0.200875	Sterimol/B1: 2.31386	Sterimol/B2: 2.52182	Sterimol/B3: 5.70238
Sterimol/B4: 7.44619	Sterimol/L: 14.3549

Surface and Volume Properties
Accessible surface: 534.882	Positive charged surface: 358.316	Negative charged surface: 176.566	Volume: 315
Hydrophobic surface: 376.782	Hydrophilic surface: 158.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.