MMsINC Database Search


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MMsINC code: MMs00465614

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC1CCCCC1c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H18O/c17-16-8-4-3-7-15(16)14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0989 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.23918	SlogP: 3.8583	Reactive groups: 0

Topological Properties
Globularity: 0.114266	Sterimol/B1: 3.77927	Sterimol/B2: 4.05725	Sterimol/B3: 4.30063
Sterimol/B4: 4.41713	Sterimol/L: 14.327

Surface and Volume Properties
Accessible surface: 460.102	Positive charged surface: 295.233	Negative charged surface: 153.798	Volume: 240.125
Hydrophobic surface: 419.055	Hydrophilic surface: 41.047

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.