MMsINC Database Search


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MMsINC code: MMs00465720

Type: Neutral
Formula: C₁₇H₂₀O

SMILES:

OC(C1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H20O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h4-7,10-12,14,17-18H,1-3,8-9H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8361 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -5.20815	SlogP: 4.549	Reactive groups: 0

Topological Properties
Globularity: 0.148819	Sterimol/B1: 3.11111	Sterimol/B2: 3.1728	Sterimol/B3: 4.62341
Sterimol/B4: 6.94164	Sterimol/L: 12.647

Surface and Volume Properties
Accessible surface: 465.963	Positive charged surface: 291.066	Negative charged surface: 165.209	Volume: 256.25
Hydrophobic surface: 434.998	Hydrophilic surface: 30.965

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.