MMsINC Database Search


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MMsINC code: MMs02863840

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

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

InChI:

InChI=1/C17H20O3/c1-16(2,19)15(18)17(20,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,18-20H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.533 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.17314	SlogP: 2.3658	Reactive groups: 0

Topological Properties
Globularity: 0.317082	Sterimol/B1: 2.39733	Sterimol/B2: 3.4125	Sterimol/B3: 4.4623
Sterimol/B4: 8.64688	Sterimol/L: 12.1285

Surface and Volume Properties
Accessible surface: 475.602	Positive charged surface: 284.737	Negative charged surface: 190.865	Volume: 271.75
Hydrophobic surface: 375.403	Hydrophilic surface: 100.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.