MMsINC Database Search


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

MMsINC code: MMs03463704

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

Oc1ccc2c(c1C(C)C)C(=O)C=C1C(CCCC12C)(C)C

InChI:

InChI=1/C20H26O2/c1-12(2)17-14(21)8-7-13-18(17)15(22)11-16-19(3,4)9-6-10-20(13,16)5/h7-8,11-12,21H,6,9-10H2,1-5H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.661 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.84157	SlogP: 5.1061	Reactive groups: 1

Topological Properties
Globularity: 0.167938	Sterimol/B1: 2.65887	Sterimol/B2: 3.04878	Sterimol/B3: 5.3147
Sterimol/B4: 6.18499	Sterimol/L: 13.0115

Surface and Volume Properties
Accessible surface: 509.411	Positive charged surface: 333.268	Negative charged surface: 176.142	Volume: 312.125
Hydrophobic surface: 366.488	Hydrophilic surface: 142.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.