MMsINC Database Search


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

MMsINC code: MMs01725897

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(C)c1cc(C)c(\C=C\C(=C/C=C/C(=C\C(O)=O)/C)\C)c(C)c1C

InChI:

InChI=1/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.748 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -7.07775	SlogP: 5.16706	Reactive groups: 0

Topological Properties
Globularity: 0.0357051	Sterimol/B1: 2.07686	Sterimol/B2: 2.88871	Sterimol/B3: 4.16183
Sterimol/B4: 7.55168	Sterimol/L: 21.277

Surface and Volume Properties
Accessible surface: 629.575	Positive charged surface: 404.243	Negative charged surface: 225.332	Volume: 348.25
Hydrophobic surface: 536.715	Hydrophilic surface: 92.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01725900
FDA-ZINC03798734