MMsINC Database Search


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MMsINC code: MMs02305272

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC1(CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H18O/c17-16(11-4-1-5-12-16)15-10-6-8-13-7-2-3-9-14(13)15/h2-3,6-10,17H,1,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5495 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.50492	SlogP: 4.303	Reactive groups: 0

Topological Properties
Globularity: 0.135159	Sterimol/B1: 2.68012	Sterimol/B2: 3.5439	Sterimol/B3: 3.72993
Sterimol/B4: 7.22401	Sterimol/L: 12.077

Surface and Volume Properties
Accessible surface: 424.909	Positive charged surface: 269.567	Negative charged surface: 148.113	Volume: 236.75
Hydrophobic surface: 399.664	Hydrophilic surface: 25.245

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.