MMsINC Database Search


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

MMsINC code: MMs02881125

Type: Neutral
Formula: C₂₄H₂₈O₂

SMILES:

OC1(C=C(C(C)(C)C)C(=O)c2c1cc(cc2)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C24H28O2/c1-22(2,3)17-12-13-18-19(14-17)24(26,16-10-8-7-9-11-16)15-20(21(18)25)23(4,5)6/h7-15,26H,1-6H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.993 kcal/mol

Physical Properties
Molecular Weight: 348.486 g/mol	logS: -7.46556	SlogP: 5.7003	Reactive groups: 1

Topological Properties
Globularity: 0.15936	Sterimol/B1: 3.03421	Sterimol/B2: 3.89721	Sterimol/B3: 4.53995
Sterimol/B4: 8.61303	Sterimol/L: 14.6444

Surface and Volume Properties
Accessible surface: 612.05	Positive charged surface: 376.653	Negative charged surface: 235.398	Volume: 367
Hydrophobic surface: 461.029	Hydrophilic surface: 151.021

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.