MMsINC Database Search


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

MMsINC code: MMs02857169

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O(C(=O)\C(=C/c1ccc(cc1)C)\c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H18O2/c1-15-7-9-16(10-8-15)13-20(21(22)23-2)19-12-11-17-5-3-4-6-18(17)14-19/h3-14H,1-2H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.216 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.40172	SlogP: 4.86182	Reactive groups: 0

Topological Properties
Globularity: 0.0789938	Sterimol/B1: 3.30719	Sterimol/B2: 3.74703	Sterimol/B3: 4.0082
Sterimol/B4: 6.21389	Sterimol/L: 17.477

Surface and Volume Properties
Accessible surface: 572.522	Positive charged surface: 357.795	Negative charged surface: 204.928	Volume: 312.5
Hydrophobic surface: 556.839	Hydrophilic surface: 15.683

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.