MMsINC Database Search


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

MMsINC code: MMs03176657

Type: Neutral
Formula: C₂₁H₂₀O

SMILES:

Oc1ccc(cc1)C(CC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20O/c1-2-21(17-9-5-3-6-10-17,18-11-7-4-8-12-18)19-13-15-20(22)16-14-19/h3-16,22H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.428 kcal/mol

Physical Properties
Molecular Weight: 288.39 g/mol	logS: -5.81221	SlogP: 5.1366	Reactive groups: 0

Topological Properties
Globularity: 0.398383	Sterimol/B1: 2.53649	Sterimol/B2: 5.27667	Sterimol/B3: 6.09803
Sterimol/B4: 7.1649	Sterimol/L: 12.0948

Surface and Volume Properties
Accessible surface: 519.586	Positive charged surface: 308.4	Negative charged surface: 211.186	Volume: 302.25
Hydrophobic surface: 450.38	Hydrophilic surface: 69.206

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03176658
PUBCHEM-ZINC04829892