MMsINC Database Search


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MMsINC code: MMs00747193

Type: Neutral
Formula: C₁₇H₂₀O₄

SMILES:

O(CCOc1cc(OC)ccc1)c1ccc(cc1OC)C

InChI:

InChI=1/C17H20O4/c1-13-7-8-16(17(11-13)19-3)21-10-9-20-15-6-4-5-14(12-15)18-2/h4-8,11-12H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6235 kcal/mol

Physical Properties
Molecular Weight: 288.343 g/mol	logS: -3.85466	SlogP: 3.47002	Reactive groups: 0

Topological Properties
Globularity: 0.0458315	Sterimol/B1: 2.50756	Sterimol/B2: 4.0808	Sterimol/B3: 4.22947
Sterimol/B4: 5.36223	Sterimol/L: 17.6992

Surface and Volume Properties
Accessible surface: 579.145	Positive charged surface: 421.411	Negative charged surface: 157.734	Volume: 290
Hydrophobic surface: 550.865	Hydrophilic surface: 28.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.