MMsINC Database Search


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

MMsINC code: MMs02437572

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(C)c1ccc2c(cccc2)c1Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C22H18O2/c1-24-22-13-11-16-7-3-5-9-18(16)20(22)14-19-17-8-4-2-6-15(17)10-12-21(19)23/h2-13,23H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.343 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.632	SlogP: 5.29797	Reactive groups: 0

Topological Properties
Globularity: 0.107345	Sterimol/B1: 2.2553	Sterimol/B2: 3.2502	Sterimol/B3: 3.63074
Sterimol/B4: 8.84583	Sterimol/L: 14.5559

Surface and Volume Properties
Accessible surface: 521.308	Positive charged surface: 314.87	Negative charged surface: 188.387	Volume: 313.75
Hydrophobic surface: 495.16	Hydrophilic surface: 26.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.