MMsINC Database Search


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MMsINC code: MMs00015496

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C1CCc2c(cccc2)C1C

InChI:

InChI=1/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2812 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.01882	SlogP: 2.30537	Reactive groups: 0

Topological Properties
Globularity: 0.109936	Sterimol/B1: 2.27833	Sterimol/B2: 2.53534	Sterimol/B3: 3.44486
Sterimol/B4: 6.50969	Sterimol/L: 10.2984

Surface and Volume Properties
Accessible surface: 350.52	Positive charged surface: 214.692	Negative charged surface: 135.828	Volume: 167
Hydrophobic surface: 295.434	Hydrophilic surface: 55.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.