MMsINC Database Search


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

MMsINC code: MMs03221583

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)\C=C\c1ccccc1)C(C)(C)C

InChI:

InChI=1/C23H28O2/c1-22(2,3)18-14-17(15-19(21(18)25)23(4,5)6)20(24)13-12-16-10-8-7-9-11-16/h7-15,25H,1-6H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.998 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -7.01382	SlogP: 5.8833	Reactive groups: 1

Topological Properties
Globularity: 0.0491523	Sterimol/B1: 2.00207	Sterimol/B2: 3.61338	Sterimol/B3: 3.64492
Sterimol/B4: 8.8963	Sterimol/L: 16.8268

Surface and Volume Properties
Accessible surface: 624.092	Positive charged surface: 365.36	Negative charged surface: 258.732	Volume: 359.5
Hydrophobic surface: 478.046	Hydrophilic surface: 146.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.