MMsINC Database Search


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MMsINC code: MMs03214564

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=CC1(CCC(=CC1)CCCC(C)=C)C

InChI:

InChI=1/C14H22O/c1-12(2)5-4-6-13-7-9-14(3,11-15)10-8-13/h7,11H,1,4-6,8-10H2,2-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2423 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -2.88414	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.103779	Sterimol/B1: 2.22957	Sterimol/B2: 3.00198	Sterimol/B3: 3.94319
Sterimol/B4: 4.89062	Sterimol/L: 13.6919

Surface and Volume Properties
Accessible surface: 467.089	Positive charged surface: 319.924	Negative charged surface: 147.165	Volume: 236.375
Hydrophobic surface: 356.678	Hydrophilic surface: 110.411

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.