MMsINC Database Search


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MMsINC code: MMs02306523

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1C(OCC(C)(C)C1C)(C)c1ccccc1

InChI:

InChI=1/C14H20O2/c1-11-13(2,3)10-15-14(4,16-11)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0782 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.10825	SlogP: 3.6323	Reactive groups: 0

Topological Properties
Globularity: 0.173249	Sterimol/B1: 2.31514	Sterimol/B2: 3.94041	Sterimol/B3: 3.95386
Sterimol/B4: 6.02989	Sterimol/L: 12.8613

Surface and Volume Properties
Accessible surface: 440.515	Positive charged surface: 285.653	Negative charged surface: 154.861	Volume: 236.375
Hydrophobic surface: 366.938	Hydrophilic surface: 73.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.