MMsINC Database Search


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MMsINC code: MMs00108333

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(O)c1ccccc1

InChI:

InChI=1/C17H20O2/c1-13(2)12-19-16-10-8-15(9-11-16)17(18)14-6-4-3-5-7-14/h3-11,13,17-18H,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.66 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.70493	SlogP: 3.8986	Reactive groups: 0

Topological Properties
Globularity: 0.110891	Sterimol/B1: 2.16723	Sterimol/B2: 4.26911	Sterimol/B3: 4.62272
Sterimol/B4: 6.09532	Sterimol/L: 15.3741

Surface and Volume Properties
Accessible surface: 524.433	Positive charged surface: 318.874	Negative charged surface: 205.559	Volume: 271.75
Hydrophobic surface: 441.055	Hydrophilic surface: 83.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.