MMsINC Database Search


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MMsINC code: MMs02993914

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

o1cccc1C(=O)C#CC(OC)(CCCCCC)C

InChI:

InChI=1/C16H22O3/c1-4-5-6-7-11-16(2,18-3)12-10-14(17)15-9-8-13-19-15/h8-9,13H,4-7,11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4678 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -5.42931	SlogP: 3.84121	Reactive groups: 0

Topological Properties
Globularity: 0.0573537	Sterimol/B1: 3.55822	Sterimol/B2: 3.9025	Sterimol/B3: 4.26143
Sterimol/B4: 4.81012	Sterimol/L: 19.3019

Surface and Volume Properties
Accessible surface: 567.41	Positive charged surface: 370.156	Negative charged surface: 197.254	Volume: 282.375
Hydrophobic surface: 465.992	Hydrophilic surface: 101.418

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