MMsINC Database Search


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

MMsINC code: MMs02300426

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

O=C(C(C(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)22(23)20-15-9-4-10-16-20/h2-17,21H,1H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2632 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -5.73831	SlogP: 5.4568	Reactive groups: 0

Topological Properties
Globularity: 0.253059	Sterimol/B1: 2.27335	Sterimol/B2: 2.99809	Sterimol/B3: 4.62617
Sterimol/B4: 9.81984	Sterimol/L: 13.914

Surface and Volume Properties
Accessible surface: 558.034	Positive charged surface: 311.067	Negative charged surface: 246.966	Volume: 319.625
Hydrophobic surface: 528.642	Hydrophilic surface: 29.392

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.