MMsINC Database Search


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

MMsINC code: MMs03540826

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

OC1CCc2c(c3c4c5c(cc3)cccc5ccc4c2)C1O

InChI:

InChI=1/C20H16O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-6,8,10,16,20-22H,7,9H2/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4854 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -6.42414	SlogP: 4.01997	Reactive groups: 0

Topological Properties
Globularity: 0.0215194	Sterimol/B1: 2.87514	Sterimol/B2: 3.01175	Sterimol/B3: 4.00478
Sterimol/B4: 6.13741	Sterimol/L: 14.5151

Surface and Volume Properties
Accessible surface: 489.336	Positive charged surface: 277.537	Negative charged surface: 178.836	Volume: 277.75
Hydrophobic surface: 411.553	Hydrophilic surface: 77.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.