MMsINC Database Search


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

MMsINC code: MMs02325283

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O=C(C1CC(C)=C(CC1C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H22O2/c1-15-13-19(21(23)17-9-5-3-6-10-17)20(14-16(15)2)22(24)18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.058 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -4.3813	SlogP: 5.1148	Reactive groups: 0

Topological Properties
Globularity: 0.163338	Sterimol/B1: 2.29444	Sterimol/B2: 2.42534	Sterimol/B3: 5.36832
Sterimol/B4: 11.0461	Sterimol/L: 13.6684

Surface and Volume Properties
Accessible surface: 569.228	Positive charged surface: 338.881	Negative charged surface: 230.347	Volume: 326.625
Hydrophobic surface: 546.685	Hydrophilic surface: 22.543

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

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.