MMsINC Database Search


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MMsINC code: MMs03547074

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

OC1CCCCC1c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C20H20O/c21-20-12-6-5-11-18(20)19-13-14-7-1-2-8-15(14)16-9-3-4-10-17(16)19/h1-4,7-10,13,18,20-21H,5-6,11-12H2/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9664 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -6.11706	SlogP: 5.0115	Reactive groups: 0

Topological Properties
Globularity: 0.093209	Sterimol/B1: 2.50147	Sterimol/B2: 3.59793	Sterimol/B3: 3.66628
Sterimol/B4: 9.0526	Sterimol/L: 13.9257

Surface and Volume Properties
Accessible surface: 506.314	Positive charged surface: 305.872	Negative charged surface: 179.767	Volume: 286.25
Hydrophobic surface: 476.461	Hydrophilic surface: 29.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.