MMsINC Database Search


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

MMsINC code: MMs02900572

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

Oc1ccc(cc1CC=C)C(C)(C)c1cc(CC=C)c(O)cc1

InChI:

InChI=1/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8283 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -6.12412	SlogP: 4.88064	Reactive groups: 0

Topological Properties
Globularity: 0.237449	Sterimol/B1: 2.14564	Sterimol/B2: 2.95843	Sterimol/B3: 5.49487
Sterimol/B4: 9.35506	Sterimol/L: 13.2035

Surface and Volume Properties
Accessible surface: 574.59	Positive charged surface: 365.134	Negative charged surface: 209.456	Volume: 328.875
Hydrophobic surface: 376.777	Hydrophilic surface: 197.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.