MMsINC Database Search


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

MMsINC code: MMs02253178

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

OC(=O)\C=C/1\c2c(CCC\1c1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C22H18O2/c23-22(24)14-21-19-8-4-3-6-16(19)11-12-20(21)18-10-9-15-5-1-2-7-17(15)13-18/h1-10,13-14,20H,11-12H2,(H,23,24)/b21-14-/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.495 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.77749	SlogP: 5.03777	Reactive groups: 0

Topological Properties
Globularity: 0.0832737	Sterimol/B1: 3.60253	Sterimol/B2: 3.90017	Sterimol/B3: 4.20643
Sterimol/B4: 4.95006	Sterimol/L: 16.4979

Surface and Volume Properties
Accessible surface: 523.892	Positive charged surface: 315.245	Negative charged surface: 204.132	Volume: 309.5
Hydrophobic surface: 456.99	Hydrophilic surface: 66.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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.