MMsINC Database Search


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MMsINC code: MMs02219839

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

O(C(C)(C)C)C1CCC2=CC(=O)CCC12C

InChI:

InChI=1/C14H22O2/c1-13(2,3)16-12-6-5-10-9-11(15)7-8-14(10,12)4/h9,12H,5-8H2,1-4H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6837 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -1.98488	SlogP: 3.2595	Reactive groups: 1

Topological Properties
Globularity: 0.216957	Sterimol/B1: 2.00038	Sterimol/B2: 4.27952	Sterimol/B3: 4.31724
Sterimol/B4: 5.25506	Sterimol/L: 12.6812

Surface and Volume Properties
Accessible surface: 430.726	Positive charged surface: 283.771	Negative charged surface: 146.955	Volume: 238
Hydrophobic surface: 319.75	Hydrophilic surface: 110.976

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.