MMsINC Database Search


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MMsINC code: MMs00008379

Type: Neutral
Formula: C₁₀H₁₆O

SMILES:

OCC=1C2CC(CC=1)C2(C)C

InChI:

InChI=1/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5717 kcal/mol

Physical Properties
Molecular Weight: 152.237 g/mol	logS: -2.6036	SlogP: 1.9711	Reactive groups: 0

Topological Properties
Globularity: 0.351024	Sterimol/B1: 2.5453	Sterimol/B2: 3.80207	Sterimol/B3: 3.84052
Sterimol/B4: 5.36275	Sterimol/L: 10.5336

Surface and Volume Properties
Accessible surface: 351.357	Positive charged surface: 208.189	Negative charged surface: 67.3196	Volume: 169.125
Hydrophobic surface: 250.367	Hydrophilic surface: 100.99

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.