MMsINC Database Search


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MMsINC code: MMs03130613

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

OC(C(C(C)C)c1ccccc1)C(C)C

InChI:

InChI=1/C14H22O/c1-10(2)13(14(15)11(3)4)12-8-6-5-7-9-12/h5-11,13-15H,1-4H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3135 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.18033	SlogP: 3.4431	Reactive groups: 0

Topological Properties
Globularity: 0.358237	Sterimol/B1: 2.94371	Sterimol/B2: 3.12236	Sterimol/B3: 4.21355
Sterimol/B4: 6.80346	Sterimol/L: 10.6186

Surface and Volume Properties
Accessible surface: 430.791	Positive charged surface: 282.417	Negative charged surface: 148.374	Volume: 235.25
Hydrophobic surface: 333.771	Hydrophilic surface: 97.02

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.