MMsINC Database Search


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MMsINC code: MMs02882122

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(cc(OCCCCCC)cc2)C(=CC1=O)C

InChI:

InChI=1/C16H20O3/c1-3-4-5-6-9-18-13-7-8-15-14(11-13)12(2)10-16(17)19-15/h7-8,10-11H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5898 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -5.22642	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.0131099	Sterimol/B1: 2.37648	Sterimol/B2: 2.51314	Sterimol/B3: 3.81086
Sterimol/B4: 5.15087	Sterimol/L: 18.615

Surface and Volume Properties
Accessible surface: 531.067	Positive charged surface: 351.577	Negative charged surface: 179.489	Volume: 268.25
Hydrophobic surface: 436.421	Hydrophilic surface: 94.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.