MMsINC Database Search


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MMsINC code: MMs03232647

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

Oc1ccccc1C(OC(C)C)C(O)c1ccccc1

InChI:

InChI=1/C17H20O3/c1-12(2)20-17(14-10-6-7-11-15(14)18)16(19)13-8-4-3-5-9-13/h3-12,16-19H,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1679 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.35891	SlogP: 3.7829	Reactive groups: 0

Topological Properties
Globularity: 0.197983	Sterimol/B1: 2.34308	Sterimol/B2: 3.56673	Sterimol/B3: 5.37535
Sterimol/B4: 6.43636	Sterimol/L: 14.2678

Surface and Volume Properties
Accessible surface: 498.322	Positive charged surface: 310.602	Negative charged surface: 187.72	Volume: 281.375
Hydrophobic surface: 397.934	Hydrophilic surface: 100.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.