MMsINC Database Search


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MMsINC code: MMs02266660

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C(CC(C)=C)c1ccccc1)C(=O)C(C)(C)C

InChI:

InChI=1/C16H22O2/c1-12(2)11-14(13-9-7-6-8-10-13)18-15(17)16(3,4)5/h6-10,14H,1,11H2,2-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1874 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.40128	SlogP: 4.3787	Reactive groups: 0

Topological Properties
Globularity: 0.168398	Sterimol/B1: 2.26668	Sterimol/B2: 3.19142	Sterimol/B3: 4.00054
Sterimol/B4: 8.32057	Sterimol/L: 13.1611

Surface and Volume Properties
Accessible surface: 493.618	Positive charged surface: 304.608	Negative charged surface: 189.01	Volume: 272.625
Hydrophobic surface: 411.631	Hydrophilic surface: 81.987

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.