MMsINC Database Search


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MMsINC code: MMs01820169

Type: Neutral
Formula: C₁₂H₂₂O

SMILES:

OC1(C2CC(C(C)(C)C2C)C1C)C

InChI:

InChI=1/C12H22O/c1-7-10-6-9(11(7,3)4)8(2)12(10,5)13/h7-10,13H,6H2,1-5H3/t7-,8-,9+,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.043 kcal/mol

Physical Properties
Molecular Weight: 182.307 g/mol	logS: -3.03351	SlogP: 2.6855	Reactive groups: 0

Topological Properties
Globularity: 0.426093	Sterimol/B1: 2.95122	Sterimol/B2: 3.2199	Sterimol/B3: 4.5843
Sterimol/B4: 5.22656	Sterimol/L: 9.70613

Surface and Volume Properties
Accessible surface: 373.979	Positive charged surface: 264.669	Negative charged surface: 109.31	Volume: 203.875
Hydrophobic surface: 261.03	Hydrophilic surface: 112.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.