MMsINC Database Search


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MMsINC code: MMs00581528

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O1CCc2c(cccc2)C1CO

InChI:

InChI=1/C10H12O2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10-11H,5-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.407 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.48241	SlogP: 1.38817	Reactive groups: 0

Topological Properties
Globularity: 0.0944029	Sterimol/B1: 2.83754	Sterimol/B2: 2.99738	Sterimol/B3: 3.47012
Sterimol/B4: 5.91539	Sterimol/L: 10.7919

Surface and Volume Properties
Accessible surface: 359.32	Positive charged surface: 246.922	Negative charged surface: 112.398	Volume: 164.875
Hydrophobic surface: 296.62	Hydrophilic surface: 62.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.