MMsINC Database Search


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MMsINC code: MMs00746305

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(CCOc1cc(OCC)ccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H20O3/c1-3-18-16-8-5-9-17(13-16)20-11-10-19-15-7-4-6-14(2)12-15/h4-9,12-13H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1207 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -4.13149	SlogP: 3.85152	Reactive groups: 0

Topological Properties
Globularity: 0.0363526	Sterimol/B1: 2.57158	Sterimol/B2: 2.67852	Sterimol/B3: 4.06078
Sterimol/B4: 6.5691	Sterimol/L: 18.1997

Surface and Volume Properties
Accessible surface: 574.677	Positive charged surface: 379.373	Negative charged surface: 195.304	Volume: 281.875
Hydrophobic surface: 534.566	Hydrophilic surface: 40.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.