MMsINC Database Search


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

MMsINC code: MMs02573361

Type: Neutral
Formula: C₂₁H₂₂O₂

SMILES:

O1c2c(cc(cc2C)C)C(=O)C=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H22O2/c1-13-10-14(2)20-17(11-13)18(22)12-19(23-20)15-6-8-16(9-7-15)21(3,4)5/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7224 kcal/mol

Physical Properties
Molecular Weight: 306.405 g/mol	logS: -7.20246	SlogP: 5.21714	Reactive groups: 1

Topological Properties
Globularity: 0.0255874	Sterimol/B1: 3.62341	Sterimol/B2: 3.62488	Sterimol/B3: 4.88683
Sterimol/B4: 5.12353	Sterimol/L: 17.3726

Surface and Volume Properties
Accessible surface: 568.306	Positive charged surface: 337.701	Negative charged surface: 230.605	Volume: 322.25
Hydrophobic surface: 476.885	Hydrophilic surface: 91.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.