MMsINC Database Search


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MMsINC code: MMs00869900

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

o1cccc1C(Oc1ccc(OCCCCCC)cc1)=O

InChI:

InChI=1/C17H20O4/c1-2-3-4-5-12-19-14-8-10-15(11-9-14)21-17(18)16-7-6-13-20-16/h6-11,13H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6247 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -5.37553	SlogP: 4.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0210173	Sterimol/B1: 3.07301	Sterimol/B2: 3.12968	Sterimol/B3: 3.36808
Sterimol/B4: 4.66611	Sterimol/L: 21.5594

Surface and Volume Properties
Accessible surface: 595.639	Positive charged surface: 377.333	Negative charged surface: 218.306	Volume: 290
Hydrophobic surface: 517.316	Hydrophilic surface: 78.323

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.