MMsINC Database Search


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

MMsINC code: MMs03540812

Type: Neutral
Formula: C₂₀H₁₆O

SMILES:

OC1CCCc2c1c1c3c4c(cc1)cccc4ccc3c2

InChI:

InChI=1/C20H16O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1,3-4,7-11,17,21H,2,5-6H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0383 kcal/mol

Physical Properties
Molecular Weight: 272.347 g/mol	logS: -7.1419	SlogP: 5.04917	Reactive groups: 0

Topological Properties
Globularity: 0.0233079	Sterimol/B1: 2.90715	Sterimol/B2: 2.98148	Sterimol/B3: 4.12069
Sterimol/B4: 6.009	Sterimol/L: 14.1186

Surface and Volume Properties
Accessible surface: 478.908	Positive charged surface: 274.293	Negative charged surface: 171.652	Volume: 270.375
Hydrophobic surface: 443.26	Hydrophilic surface: 35.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.