MMsINC Database Search


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MMsINC code: MMs02251512

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(C(C(O)(CC)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H20O2/c1-3-17(18,15-12-8-5-9-13-15)16(19-2)14-10-6-4-7-11-14/h4-13,16,18H,3H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9529 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.59542	SlogP: 4.0789	Reactive groups: 0

Topological Properties
Globularity: 0.424279	Sterimol/B1: 2.81347	Sterimol/B2: 4.77847	Sterimol/B3: 5.9298
Sterimol/B4: 6.08366	Sterimol/L: 11.6486

Surface and Volume Properties
Accessible surface: 473.854	Positive charged surface: 318.984	Negative charged surface: 154.87	Volume: 271.625
Hydrophobic surface: 435.056	Hydrophilic surface: 38.798

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