MMsINC Database Search


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MMsINC code: MMs00465621

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC1CCCCC1c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H18O/c17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,15-17H,3-4,9,11H2/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0268 kcal/mol

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

Topological Properties
Globularity: 0.153223	Sterimol/B1: 3.2499	Sterimol/B2: 3.86765	Sterimol/B3: 4.3167
Sterimol/B4: 6.71255	Sterimol/L: 12.7591

Surface and Volume Properties
Accessible surface: 449.862	Positive charged surface: 285.527	Negative charged surface: 154.965	Volume: 238.25
Hydrophobic surface: 410.144	Hydrophilic surface: 39.718

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.